(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C142H192N40O31 — CID 118720365

About (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 118720365) has the molecular formula C142H192N40O31 and a molecular weight of 2955.35 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 118720365
• Molecular Formula: C142H192N40O31
• Molecular Weight: 2955.35 g/mol
• Exact Mass: 2953.47
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CCCC)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(C)=O)CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C142H192N40O31/c1-4-6-33-94(122(195)175-104-66-113(185)150-50-18-17-37-93(121(143)194)165-129(202)101(62-85-67-153-91-35-15-13-31-89(85)91)172-124(197)96(38-19-51-151-141(144)145)166-128(201)100(61-82-46-47-83-29-11-12-30-84(83)59-82)171-131(204)103(174-132(104)205)65-88-70-149-79-162-88)164-114(186)71-155-134(207)107-40-21-53-177(107)115(187)72-156-135(208)108-41-22-54-178(108)116(188)73-157-136(209)109-42-23-55-179(109)117(189)74-158-137(210)110-43-24-56-180(110)118(190)75-159-138(211)111-44-25-57-181(111)119(191)76-160-139(212)112-45-26-58-182(112)140(213)105(63-86-68-154-92-36-16-14-32-90(86)92)176-125(198)97(39-20-52-152-142(146)147)167-127(200)99(60-81-27-9-8-10-28-81)170-130(203)102(64-87-69-148-78-161-87)173-126(199)98(48-49-120(192)193)169-123(196)95(34-7-5-2)168-133(206)106(77-183)163-80(3)184/h8-16,27-32,35-36,46-47,59,67-70,78-79,93-112,153-154,183H,4-7,17-26,33-34,37-45,48-58,60-66,71-77H2,1-3H3,(H2,143,194)(H,148,161)(H,149,162)(H,150,185)(H,155,207)(H,156,208)(H,157,209)(H,158,210)(H,159,211)(H,160,212)(H,163,184)(H,164,186)(H,165,202)(H,166,201)(H,167,200)(H,168,206)(H,169,196)(H,170,203)(H,171,204)(H,172,197)(H,173,199)(H,174,205)(H,175,195)(H,176,198)(H,192,193)(H4,144,145,151)(H4,146,147,152)/t93-,94-,95-,96-,97-,98-,99+,100+,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-/m0/s1
• InChIKey: TVXWEGYJEWLSQS-UPYVHXCQSA-N
• XLogP: -6.61
• TPSA: 1046.32 Ų
• H-Bond Donors: 34
• H-Bond Acceptors: 34
• Rotatable Bonds: 66
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2955.35
LogP ≤ 5	-6.61
H-Bond Donors ≤ 5	34
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 118720365) is (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CCCC)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(C)=O)CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is TVXWEGYJEWLSQS-UPYVHXCQSA-N. The full InChI is InChI=1S/C142H192N40O31/c1-4-6-33-94(122(195)175-104-66-113(185)150-50-18-17-37-93(121(143)194)165-129(202)101(62-85-67-153-91-35-15-13-31-89(85)91)172-124(197)96(38-19-51-151-141(144)145)166-128(201)100(61-82-46-47-83-29-11-12-30-84(83)59-82)171-131(204)103(174-132(104)205)65-88-70-149-79-162-88)164-114(186)71-155-134(207)107-40-21-53-177(107)115(187)72-156-135(208)108-41-22-54-178(108)116(188)73-157-136(209)109-42-23-55-179(109)117(189)74-158-137(210)110-43-24-56-180(110)118(190)75-159-138(211)111-44-25-57-181(111)119(191)76-160-139(212)112-45-26-58-182(112)140(213)105(63-86-68-154-92-36-16-14-32-90(86)92)176-125(198)97(39-20-52-152-142(146)147)167-127(200)99(60-81-27-9-8-10-28-81)170-130(203)102(64-87-69-148-78-161-87)173-126(199)98(48-49-120(192)193)169-123(196)95(34-7-5-2)168-133(206)106(77-183)163-80(3)184/h8-16,27-32,35-36,46-47,59,67-70,78-79,93-112,153-154,183H,4-7,17-26,33-34,37-45,48-58,60-66,71-77H2,1-3H3,(H2,143,194)(H,148,161)(H,149,162)(H,150,185)(H,155,207)(H,156,208)(H,157,209)(H,158,210)(H,159,211)(H,160,212)(H,163,184)(H,164,186)(H,165,202)(H,166,201)(H,167,200)(H,168,206)(H,169,196)(H,170,203)(H,171,204)(H,172,197)(H,173,199)(H,174,205)(H,175,195)(H,176,198)(H,192,193)(H4,144,145,151)(H4,146,147,152)/t93-,94-,95-,96-,97-,98-,99+,100+,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 2955.35 g/mol, XLogP of -6.61, 66 rotatable bonds, 34 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 118720365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).