(2S)-N-[(2S)-1-[[(2R)-3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-amino-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(hydroxymethylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]-methylamino]hexanamide

C93H136N24O18S — CID 134213637

About (2S)-N-[(2S)-1-[[(2R)-3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-amino-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(hydroxymethylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]-methylamino]hexanamide

(2S)-N-[(2S)-1-[[(2R)-3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-amino-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(hydroxymethylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]-methylamino]hexanamide (PubChem CID 134213637) has the molecular formula C93H136N24O18S and a molecular weight of 1910.33 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2R)-3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-amino-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(hydroxymethylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]-methylamino]hexanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2R)-3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-amino-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(hydroxymethylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]-methylamino]hexanamide
• PubChem CID: 134213637
• Molecular Formula: C93H136N24O18S
• Molecular Weight: 1910.33 g/mol
• Exact Mass: 1909.02
• IUPAC Name: (2S)-N-[(2S)-1-[[(2R)-3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-amino-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(hydroxymethylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]-methylamino]hexanamide
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NCO)C(=O)N[C@@H](CSCC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC2CCCCC21)C(=O)NCC(N)=O
• InChI: InChI=1S/C93H136N24O18S/c1-10-12-32-75(87(130)107-65(31-23-36-99-93(96)97)83(126)112-73(82(125)102-47-78(95)121)50-136-51-80(123)106-69(39-56-24-15-14-16-25-56)89(132)114(7)55(5)81(124)108-71(43-77(94)120)91(134)117-37-35-57-26-17-22-34-74(57)117)115(8)92(135)76(33-13-11-2)116(9)90(133)70(41-59-45-101-64-30-21-19-28-62(59)64)110-86(129)72(49-118)111-85(128)67(40-58-44-100-63-29-20-18-27-61(58)63)105-79(122)48-113(6)88(131)68(38-54(3)4)109-84(127)66(104-53-119)42-60-46-98-52-103-60/h14-16,18-21,24-25,27-30,44-46,52,54-55,57,65-76,100-101,104,118-119H,10-13,17,22-23,26,31-43,47-51,53H2,1-9H3,(H2,94,120)(H2,95,121)(H,98,103)(H,102,125)(H,105,122)(H,106,123)(H,107,130)(H,108,124)(H,109,127)(H,110,129)(H,111,128)(H,112,126)(H4,96,97,99)/t55-,57?,65-,66-,67-,68-,69-,70-,71-,72-,73-,74?,75-,76-/m0/s1
• InChIKey: BYSDMPNIPZXGAC-GHJLUIKRSA-N
• XLogP: -0.93
• TPSA: 624.28 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 22
• Rotatable Bonds: 56
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1910.33
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 (2S)-N-[(2S)-1-[[(2R)-3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-amino-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(hydroxymethylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]-methylamino]hexanamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2R)-3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-amino-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(hydroxymethylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]-methylamino]hexanamide (CID 134213637) is (2S)-N-[(2S)-1-[[(2R)-3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-amino-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(hydroxymethylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]-methylamino]hexanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2R)-3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-amino-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(hydroxymethylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]-methylamino]hexanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2R)-3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-amino-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(hydroxymethylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]-methylamino]hexanamide is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NCO)C(=O)N[C@@H](CSCC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC2CCCCC21)C(=O)NCC(N)=O.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2R)-3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-amino-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(hydroxymethylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]-methylamino]hexanamide?

The InChIKey is BYSDMPNIPZXGAC-GHJLUIKRSA-N. The full InChI is InChI=1S/C93H136N24O18S/c1-10-12-32-75(87(130)107-65(31-23-36-99-93(96)97)83(126)112-73(82(125)102-47-78(95)121)50-136-51-80(123)106-69(39-56-24-15-14-16-25-56)89(132)114(7)55(5)81(124)108-71(43-77(94)120)91(134)117-37-35-57-26-17-22-34-74(57)117)115(8)92(135)76(33-13-11-2)116(9)90(133)70(41-59-45-101-64-30-21-19-28-62(59)64)110-86(129)72(49-118)111-85(128)67(40-58-44-100-63-29-20-18-27-61(58)63)105-79(122)48-113(6)88(131)68(38-54(3)4)109-84(127)66(104-53-119)42-60-46-98-52-103-60/h14-16,18-21,24-25,27-30,44-46,52,54-55,57,65-76,100-101,104,118-119H,10-13,17,22-23,26,31-43,47-51,53H2,1-9H3,(H2,94,120)(H2,95,121)(H,98,103)(H,102,125)(H,105,122)(H,106,123)(H,107,130)(H,108,124)(H,109,127)(H,110,129)(H,111,128)(H,112,126)(H4,96,97,99)/t55-,57?,65-,66-,67-,68-,69-,70-,71-,72-,73-,74?,75-,76-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2R)-3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-amino-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(hydroxymethylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]-methylamino]hexanamide?

(2S)-N-[(2S)-1-[[(2R)-3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-amino-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(hydroxymethylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]-methylamino]hexanamide has a molecular weight of 1910.33 g/mol, XLogP of -0.93, 56 rotatable bonds, 20 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2R)-3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-amino-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(hydroxymethylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]-methylamino]hexanamide is sourced from PubChem (CID 134213637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).