3-[(5R,8S,11S,17S,20S,23S,26S,29S,32S,35S,38S,41R)-5-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]pentanoyl]amino]-8-tert-butyl-41-carbamoyl-35-cyclohexyl-20,38-bis[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-29-(1H-imidazol-4-ylmethyl)-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-23,32-bis(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,10,13,19,22,25,28,31,34,37,40-undecazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-trien-26-yl]propanoic acid

C94H128N22O20S2 — CID 162291551

About 3-[(5R,8S,11S,17S,20S,23S,26S,29S,32S,35S,38S,41R)-5-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]pentanoyl]amino]-8-tert-butyl-41-carbamoyl-35-cyclohexyl-20,38-bis[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-29-(1H-imidazol-4-ylmethyl)-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-23,32-bis(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,10,13,19,22,25,28,31,34,37,40-undecazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-trien-26-yl]propanoic acid

3-[(5R,8S,11S,17S,20S,23S,26S,29S,32S,35S,38S,41R)-5-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]pentanoyl]amino]-8-tert-butyl-41-carbamoyl-35-cyclohexyl-20,38-bis[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-29-(1H-imidazol-4-ylmethyl)-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-23,32-bis(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,10,13,19,22,25,28,31,34,37,40-undecazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-trien-26-yl]propanoic acid (PubChem CID 162291551) has the molecular formula C94H128N22O20S2 and a molecular weight of 1950.33 g/mol. Its IUPAC name is 3-[(5R,8S,11S,17S,20S,23S,26S,29S,32S,35S,38S,41R)-5-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]pentanoyl]amino]-8-tert-butyl-41-carbamoyl-35-cyclohexyl-20,38-bis[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-29-(1H-imidazol-4-ylmethyl)-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-23,32-bis(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,10,13,19,22,25,28,31,34,37,40-undecazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-trien-26-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5R,8S,11S,17S,20S,23S,26S,29S,32S,35S,38S,41R)-5-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]pentanoyl]amino]-8-tert-butyl-41-carbamoyl-35-cyclohexyl-20,38-bis[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-29-(1H-imidazol-4-ylmethyl)-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-23,32-bis(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,10,13,19,22,25,28,31,34,37,40-undecazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-trien-26-yl]propanoic acid
• PubChem CID: 162291551
• Molecular Formula: C94H128N22O20S2
• Molecular Weight: 1950.33 g/mol
• Exact Mass: 1948.91
• IUPAC Name: 3-[(5R,8S,11S,17S,20S,23S,26S,29S,32S,35S,38S,41R)-5-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]pentanoyl]amino]-8-tert-butyl-41-carbamoyl-35-cyclohexyl-20,38-bis[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-29-(1H-imidazol-4-ylmethyl)-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-23,32-bis(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,10,13,19,22,25,28,31,34,37,40-undecazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-trien-26-yl]propanoic acid
• SMILES: CCC[C@H](NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@H]1CSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](Cc2c[nH]c3ncccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ncccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)(C)C)NC1=O
• InChI: InChI=1S/C94H128N22O20S2/c1-8-18-63(104-82(125)64(103-52(4)119)25-12-13-33-95)81(124)111-71-48-138-46-55-20-14-19-54(37-55)45-137-47-70(78(96)123)110-90(133)75(51(3)118)113-91(134)76(56-21-10-9-11-22-56)114-86(129)67(40-58-43-101-80-62(58)24-16-35-99-80)106-85(128)68(41-59-44-97-49-102-59)107-83(126)65(31-32-73(121)122)105-84(127)66(39-57-42-100-79-61(57)23-15-34-98-79)108-89(132)74(50(2)117)112-88(131)72-26-17-36-116(72)93(136)69(38-53-27-29-60(120)30-28-53)109-92(135)77(94(5,6)7)115-87(71)130/h14-16,19-20,23-24,27-30,34-35,37,42-44,49-51,56,63-72,74-77,117-118,120H,8-13,17-18,21-22,25-26,31-33,36,38-41,45-48,95H2,1-7H3,(H2,96,123)(H,97,102)(H,98,100)(H,99,101)(H,103,119)(H,104,125)(H,105,127)(H,106,128)(H,107,126)(H,108,132)(H,109,135)(H,110,133)(H,111,124)(H,112,131)(H,113,134)(H,114,129)(H,115,130)(H,121,122)/t50-,51-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,74+,75+,76+,77-/m1/s1
• InChIKey: VFPHFWCLEIXRPP-FGFDTSPNSA-N
• XLogP: 0.30
• TPSA: 651.75 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1950.33
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(5R,8S,11S,17S,20S,23S,26S,29S,32S,35S,38S,41R)-5-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]pentanoyl]amino]-8-tert-butyl-41-carbamoyl-35-cyclohexyl-20,38-bis[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-29-(1H-imidazol-4-ylmethyl)-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-23,32-bis(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,10,13,19,22,25,28,31,34,37,40-undecazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-trien-26-yl]propanoic acid?

The IUPAC name of 3-[(5R,8S,11S,17S,20S,23S,26S,29S,32S,35S,38S,41R)-5-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]pentanoyl]amino]-8-tert-butyl-41-carbamoyl-35-cyclohexyl-20,38-bis[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-29-(1H-imidazol-4-ylmethyl)-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-23,32-bis(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,10,13,19,22,25,28,31,34,37,40-undecazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-trien-26-yl]propanoic acid (CID 162291551) is 3-[(5R,8S,11S,17S,20S,23S,26S,29S,32S,35S,38S,41R)-5-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]pentanoyl]amino]-8-tert-butyl-41-carbamoyl-35-cyclohexyl-20,38-bis[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-29-(1H-imidazol-4-ylmethyl)-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-23,32-bis(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,10,13,19,22,25,28,31,34,37,40-undecazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-trien-26-yl]propanoic acid.

What is the SMILES notation for 3-[(5R,8S,11S,17S,20S,23S,26S,29S,32S,35S,38S,41R)-5-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]pentanoyl]amino]-8-tert-butyl-41-carbamoyl-35-cyclohexyl-20,38-bis[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-29-(1H-imidazol-4-ylmethyl)-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-23,32-bis(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,10,13,19,22,25,28,31,34,37,40-undecazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-trien-26-yl]propanoic acid?

The canonical SMILES for 3-[(5R,8S,11S,17S,20S,23S,26S,29S,32S,35S,38S,41R)-5-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]pentanoyl]amino]-8-tert-butyl-41-carbamoyl-35-cyclohexyl-20,38-bis[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-29-(1H-imidazol-4-ylmethyl)-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-23,32-bis(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,10,13,19,22,25,28,31,34,37,40-undecazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-trien-26-yl]propanoic acid is CCC[C@H](NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@H]1CSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](Cc2c[nH]c3ncccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ncccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)(C)C)NC1=O.

What is the InChIKey of 3-[(5R,8S,11S,17S,20S,23S,26S,29S,32S,35S,38S,41R)-5-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]pentanoyl]amino]-8-tert-butyl-41-carbamoyl-35-cyclohexyl-20,38-bis[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-29-(1H-imidazol-4-ylmethyl)-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-23,32-bis(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,10,13,19,22,25,28,31,34,37,40-undecazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-trien-26-yl]propanoic acid?

The InChIKey is VFPHFWCLEIXRPP-FGFDTSPNSA-N. The full InChI is InChI=1S/C94H128N22O20S2/c1-8-18-63(104-82(125)64(103-52(4)119)25-12-13-33-95)81(124)111-71-48-138-46-55-20-14-19-54(37-55)45-137-47-70(78(96)123)110-90(133)75(51(3)118)113-91(134)76(56-21-10-9-11-22-56)114-86(129)67(40-58-43-101-80-62(58)24-16-35-99-80)106-85(128)68(41-59-44-97-49-102-59)107-83(126)65(31-32-73(121)122)105-84(127)66(39-57-42-100-79-61(57)23-15-34-98-79)108-89(132)74(50(2)117)112-88(131)72-26-17-36-116(72)93(136)69(38-53-27-29-60(120)30-28-53)109-92(135)77(94(5,6)7)115-87(71)130/h14-16,19-20,23-24,27-30,34-35,37,42-44,49-51,56,63-72,74-77,117-118,120H,8-13,17-18,21-22,25-26,31-33,36,38-41,45-48,95H2,1-7H3,(H2,96,123)(H,97,102)(H,98,100)(H,99,101)(H,103,119)(H,104,125)(H,105,127)(H,106,128)(H,107,126)(H,108,132)(H,109,135)(H,110,133)(H,111,124)(H,112,131)(H,113,134)(H,114,129)(H,115,130)(H,121,122)/t50-,51-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,74+,75+,76+,77-/m1/s1.

What are the key properties of 3-[(5R,8S,11S,17S,20S,23S,26S,29S,32S,35S,38S,41R)-5-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]pentanoyl]amino]-8-tert-butyl-41-carbamoyl-35-cyclohexyl-20,38-bis[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-29-(1H-imidazol-4-ylmethyl)-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-23,32-bis(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,10,13,19,22,25,28,31,34,37,40-undecazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-trien-26-yl]propanoic acid?

3-[(5R,8S,11S,17S,20S,23S,26S,29S,32S,35S,38S,41R)-5-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]pentanoyl]amino]-8-tert-butyl-41-carbamoyl-35-cyclohexyl-20,38-bis[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-29-(1H-imidazol-4-ylmethyl)-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-23,32-bis(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,10,13,19,22,25,28,31,34,37,40-undecazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-trien-26-yl]propanoic acid has a molecular weight of 1950.33 g/mol, XLogP of 0.30, 26 rotatable bonds, 22 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5R,8S,11S,17S,20S,23S,26S,29S,32S,35S,38S,41R)-5-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]pentanoyl]amino]-8-tert-butyl-41-carbamoyl-35-cyclohexyl-20,38-bis[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-29-(1H-imidazol-4-ylmethyl)-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-23,32-bis(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,10,13,19,22,25,28,31,34,37,40-undecazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-trien-26-yl]propanoic acid is sourced from PubChem (CID 162291551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).