tert-butyl (3S)-4-[[(3S,6S,9S,12S,16Z,21S)-21-[[(2S)-1-[[(2S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-9-[(2S)-butan-2-yl]-12,21-dimethyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2,5,8,11-tetraoxo-3-[2-oxo-2-(tritylamino)ethyl]-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-3-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-oxobutanoate

C184H245N21O33S — CID 162771008

About tert-butyl (3S)-4-[[(3S,6S,9S,12S,16Z,21S)-21-[[(2S)-1-[[(2S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-9-[(2S)-butan-2-yl]-12,21-dimethyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2,5,8,11-tetraoxo-3-[2-oxo-2-(tritylamino)ethyl]-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-3-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-oxobutanoate

tert-butyl (3S)-4-[[(3S,6S,9S,12S,16Z,21S)-21-[[(2S)-1-[[(2S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-9-[(2S)-butan-2-yl]-12,21-dimethyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2,5,8,11-tetraoxo-3-[2-oxo-2-(tritylamino)ethyl]-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-3-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-oxobutanoate (PubChem CID 162771008) has the molecular formula C184H245N21O33S and a molecular weight of 3311.16 g/mol. Its IUPAC name is tert-butyl (3S)-4-[[(3S,6S,9S,12S,16Z,21S)-21-[[(2S)-1-[[(2S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-9-[(2S)-butan-2-yl]-12,21-dimethyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2,5,8,11-tetraoxo-3-[2-oxo-2-(tritylamino)ethyl]-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-3-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[[(3S,6S,9S,12S,16Z,21S)-21-[[(2S)-1-[[(2S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-9-[(2S)-butan-2-yl]-12,21-dimethyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2,5,8,11-tetraoxo-3-[2-oxo-2-(tritylamino)ethyl]-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-3-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-oxobutanoate
• PubChem CID: 162771008
• Molecular Formula: C184H245N21O33S
• Molecular Weight: 3311.16 g/mol
• Exact Mass: 3308.79
• IUPAC Name: tert-butyl (3S)-4-[[(3S,6S,9S,12S,16Z,21S)-21-[[(2S)-1-[[(2S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-9-[(2S)-butan-2-yl]-12,21-dimethyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2,5,8,11-tetraoxo-3-[2-oxo-2-(tritylamino)ethyl]-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-3-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-oxobutanoate
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@H](C(=O)N[C@@H](CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(C)C)NC(=O)[C@H](CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O
• InChI: InChI=1S/C184H245N21O33S/c1-24-124(5)155(194-160(212)126(7)187-163(215)143(119-151(209)202-183(135-82-54-36-55-83-135,136-84-56-37-57-85-136)137-86-58-38-59-87-137)189-162(214)141(188-170(222)158(128(9)236-176(13,14)15)199-174(226)238-178(19,20)21)96-97-149(207)200-181(129-70-42-30-43-71-129,130-72-44-31-45-73-130)131-74-46-32-47-75-131)167(219)192-145(121-153(211)237-177(16,17)18)165(217)205-180(23)99-69-29-27-26-28-68-98-179(22,204-164(216)144(191-169(221)157(127(8)235-175(10,11)12)195-168(220)156(125(6)25-2)197-172(180)224)120-152(210)203-184(138-88-60-39-61-89-138,139-90-62-40-63-91-139)140-92-64-41-65-93-140)171(223)196-154(123(3)4)166(218)190-142(118-150(208)201-182(132-76-48-33-49-77-132,133-78-50-34-51-79-133)134-80-52-35-53-81-134)161(213)186-101-103-228-105-107-230-109-111-232-113-115-234-117-116-233-114-112-231-110-108-229-106-104-227-102-100-185-148(206)95-67-66-94-147-159-146(122-239-147)193-173(225)198-159/h26-27,30-65,70-93,123-128,141-147,154-159H,24-25,28-29,66-69,94-122H2,1-23H3,(H,185,206)(H,186,213)(H,187,215)(H,188,222)(H,189,214)(H,190,218)(H,191,221)(H,192,219)(H,194,212)(H,195,220)(H,196,223)(H,197,224)(H,199,226)(H,200,207)(H,201,208)(H,202,209)(H,203,210)(H,204,216)(H,205,217)(H2,193,198,225)/b27-26-/t124-,125-,126-,127+,128+,141-,142-,143-,144-,145-,146-,147-,154-,155-,156-,157-,158-,159-,179-,180-/m0/s1
• InChIKey: OBQJVIFWMQWXQG-MJZNMIFPSA-N
• XLogP: 17.77
• TPSA: 721.86 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 34
• Rotatable Bonds: 86
• Heavy Atoms: 239
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3311.16
LogP ≤ 5	17.77
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[[(3S,6S,9S,12S,16Z,21S)-21-[[(2S)-1-[[(2S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-9-[(2S)-butan-2-yl]-12,21-dimethyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2,5,8,11-tetraoxo-3-[2-oxo-2-(tritylamino)ethyl]-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-3-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-oxobutanoate?

The IUPAC name of tert-butyl (3S)-4-[[(3S,6S,9S,12S,16Z,21S)-21-[[(2S)-1-[[(2S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-9-[(2S)-butan-2-yl]-12,21-dimethyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2,5,8,11-tetraoxo-3-[2-oxo-2-(tritylamino)ethyl]-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-3-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-oxobutanoate (CID 162771008) is tert-butyl (3S)-4-[[(3S,6S,9S,12S,16Z,21S)-21-[[(2S)-1-[[(2S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-9-[(2S)-butan-2-yl]-12,21-dimethyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2,5,8,11-tetraoxo-3-[2-oxo-2-(tritylamino)ethyl]-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-3-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-oxobutanoate.

What is the SMILES notation for tert-butyl (3S)-4-[[(3S,6S,9S,12S,16Z,21S)-21-[[(2S)-1-[[(2S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-9-[(2S)-butan-2-yl]-12,21-dimethyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2,5,8,11-tetraoxo-3-[2-oxo-2-(tritylamino)ethyl]-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-3-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-oxobutanoate?

The canonical SMILES for tert-butyl (3S)-4-[[(3S,6S,9S,12S,16Z,21S)-21-[[(2S)-1-[[(2S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-9-[(2S)-butan-2-yl]-12,21-dimethyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2,5,8,11-tetraoxo-3-[2-oxo-2-(tritylamino)ethyl]-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-3-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-oxobutanoate is CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@H](C(=O)N[C@@H](CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(C)C)NC(=O)[C@H](CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O.

What is the InChIKey of tert-butyl (3S)-4-[[(3S,6S,9S,12S,16Z,21S)-21-[[(2S)-1-[[(2S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-9-[(2S)-butan-2-yl]-12,21-dimethyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2,5,8,11-tetraoxo-3-[2-oxo-2-(tritylamino)ethyl]-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-3-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-oxobutanoate?

The InChIKey is OBQJVIFWMQWXQG-MJZNMIFPSA-N. The full InChI is InChI=1S/C184H245N21O33S/c1-24-124(5)155(194-160(212)126(7)187-163(215)143(119-151(209)202-183(135-82-54-36-55-83-135,136-84-56-37-57-85-136)137-86-58-38-59-87-137)189-162(214)141(188-170(222)158(128(9)236-176(13,14)15)199-174(226)238-178(19,20)21)96-97-149(207)200-181(129-70-42-30-43-71-129,130-72-44-31-45-73-130)131-74-46-32-47-75-131)167(219)192-145(121-153(211)237-177(16,17)18)165(217)205-180(23)99-69-29-27-26-28-68-98-179(22,204-164(216)144(191-169(221)157(127(8)235-175(10,11)12)195-168(220)156(125(6)25-2)197-172(180)224)120-152(210)203-184(138-88-60-39-61-89-138,139-90-62-40-63-91-139)140-92-64-41-65-93-140)171(223)196-154(123(3)4)166(218)190-142(118-150(208)201-182(132-76-48-33-49-77-132,133-78-50-34-51-79-133)134-80-52-35-53-81-134)161(213)186-101-103-228-105-107-230-109-111-232-113-115-234-117-116-233-114-112-231-110-108-229-106-104-227-102-100-185-148(206)95-67-66-94-147-159-146(122-239-147)193-173(225)198-159/h26-27,30-65,70-93,123-128,141-147,154-159H,24-25,28-29,66-69,94-122H2,1-23H3,(H,185,206)(H,186,213)(H,187,215)(H,188,222)(H,189,214)(H,190,218)(H,191,221)(H,192,219)(H,194,212)(H,195,220)(H,196,223)(H,197,224)(H,199,226)(H,200,207)(H,201,208)(H,202,209)(H,203,210)(H,204,216)(H,205,217)(H2,193,198,225)/b27-26-/t124-,125-,126-,127+,128+,141-,142-,143-,144-,145-,146-,147-,154-,155-,156-,157-,158-,159-,179-,180-/m0/s1.

What are the key properties of tert-butyl (3S)-4-[[(3S,6S,9S,12S,16Z,21S)-21-[[(2S)-1-[[(2S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-9-[(2S)-butan-2-yl]-12,21-dimethyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2,5,8,11-tetraoxo-3-[2-oxo-2-(tritylamino)ethyl]-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-3-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-oxobutanoate?

tert-butyl (3S)-4-[[(3S,6S,9S,12S,16Z,21S)-21-[[(2S)-1-[[(2S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-9-[(2S)-butan-2-yl]-12,21-dimethyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2,5,8,11-tetraoxo-3-[2-oxo-2-(tritylamino)ethyl]-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-3-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-oxobutanoate has a molecular weight of 3311.16 g/mol, XLogP of 17.77, 86 rotatable bonds, 21 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[[(3S,6S,9S,12S,16Z,21S)-21-[[(2S)-1-[[(2S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-9-[(2S)-butan-2-yl]-12,21-dimethyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2,5,8,11-tetraoxo-3-[2-oxo-2-(tritylamino)ethyl]-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-3-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-oxobutanoate is sourced from PubChem (CID 162771008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).