3-[(8S,11S,17S,23S,26R,29S)-29-[[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-23-(3-amino-3-oxopropyl)-26-(cyclobutylmethyl)-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-8,20,29,36-tetramethyl-9,12,15,18,21,22,27-heptaoxo-8-(2-oxopropyl)-1,10,13,16,19,24,28,34,35-nonazabicyclo[31.2.1]hexatriaconta-33(36),34-dien-11-yl]propanoic acid

C71H101N15O17 — CID 161126470

About 3-[(8S,11S,17S,23S,26R,29S)-29-[[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-23-(3-amino-3-oxopropyl)-26-(cyclobutylmethyl)-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-8,20,29,36-tetramethyl-9,12,15,18,21,22,27-heptaoxo-8-(2-oxopropyl)-1,10,13,16,19,24,28,34,35-nonazabicyclo[31.2.1]hexatriaconta-33(36),34-dien-11-yl]propanoic acid

3-[(8S,11S,17S,23S,26R,29S)-29-[[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-23-(3-amino-3-oxopropyl)-26-(cyclobutylmethyl)-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-8,20,29,36-tetramethyl-9,12,15,18,21,22,27-heptaoxo-8-(2-oxopropyl)-1,10,13,16,19,24,28,34,35-nonazabicyclo[31.2.1]hexatriaconta-33(36),34-dien-11-yl]propanoic acid (PubChem CID 161126470) has the molecular formula C71H101N15O17 and a molecular weight of 1436.68 g/mol. Its IUPAC name is 3-[(8S,11S,17S,23S,26R,29S)-29-[[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-23-(3-amino-3-oxopropyl)-26-(cyclobutylmethyl)-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-8,20,29,36-tetramethyl-9,12,15,18,21,22,27-heptaoxo-8-(2-oxopropyl)-1,10,13,16,19,24,28,34,35-nonazabicyclo[31.2.1]hexatriaconta-33(36),34-dien-11-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(8S,11S,17S,23S,26R,29S)-29-[[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-23-(3-amino-3-oxopropyl)-26-(cyclobutylmethyl)-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-8,20,29,36-tetramethyl-9,12,15,18,21,22,27-heptaoxo-8-(2-oxopropyl)-1,10,13,16,19,24,28,34,35-nonazabicyclo[31.2.1]hexatriaconta-33(36),34-dien-11-yl]propanoic acid
• PubChem CID: 161126470
• Molecular Formula: C71H101N15O17
• Molecular Weight: 1436.68 g/mol
• Exact Mass: 1435.75
• IUPAC Name: 3-[(8S,11S,17S,23S,26R,29S)-29-[[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-23-(3-amino-3-oxopropyl)-26-(cyclobutylmethyl)-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-8,20,29,36-tetramethyl-9,12,15,18,21,22,27-heptaoxo-8-(2-oxopropyl)-1,10,13,16,19,24,28,34,35-nonazabicyclo[31.2.1]hexatriaconta-33(36),34-dien-11-yl]propanoic acid
• SMILES: CC(=O)C[C@]1(C)CCCCCCn2nnc(c2C)CCC[C@@](C)(C(=O)NC(CO)C(=O)N[C@@H](C)C(=O)NC(C)C(N)=O)NC(=O)[C@H](CC2CCC2)CN[C@@H](CCC(N)=O)C(=O)C(=O)C(C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O
• InChI: InChI=1S/C71H101N15O17/c1-39(88)35-70(6)29-12-8-9-13-31-86-43(5)50(84-85-86)20-15-30-71(7,69(103)82-56(38-87)67(101)78-42(4)62(96)77-41(3)61(73)95)83-63(97)47(32-44-16-14-17-44)37-75-52(25-27-57(72)90)60(94)59(93)40(2)76-65(99)55(34-46-36-74-51-19-11-10-18-49(46)51)80-66(100)54(33-45-21-23-48(89)24-22-45)79-64(98)53(81-68(70)102)26-28-58(91)92/h10-11,18-19,21-24,36,40-42,44,47,52-56,74-75,87,89H,8-9,12-17,20,25-35,37-38H2,1-7H3,(H2,72,90)(H2,73,95)(H,76,99)(H,77,96)(H,78,101)(H,79,98)(H,80,100)(H,81,102)(H,82,103)(H,83,97)(H,91,92)/t40?,41?,42-,47+,52-,53-,54?,55-,56?,70-,71-/m0/s1
• InChIKey: ULPUWFNAXSMFRF-FRLVRFBOSA-N
• XLogP: 0.37
• TPSA: 506.48 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1436.68
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(8S,11S,17S,23S,26R,29S)-29-[[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-23-(3-amino-3-oxopropyl)-26-(cyclobutylmethyl)-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-8,20,29,36-tetramethyl-9,12,15,18,21,22,27-heptaoxo-8-(2-oxopropyl)-1,10,13,16,19,24,28,34,35-nonazabicyclo[31.2.1]hexatriaconta-33(36),34-dien-11-yl]propanoic acid?

The IUPAC name of 3-[(8S,11S,17S,23S,26R,29S)-29-[[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-23-(3-amino-3-oxopropyl)-26-(cyclobutylmethyl)-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-8,20,29,36-tetramethyl-9,12,15,18,21,22,27-heptaoxo-8-(2-oxopropyl)-1,10,13,16,19,24,28,34,35-nonazabicyclo[31.2.1]hexatriaconta-33(36),34-dien-11-yl]propanoic acid (CID 161126470) is 3-[(8S,11S,17S,23S,26R,29S)-29-[[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-23-(3-amino-3-oxopropyl)-26-(cyclobutylmethyl)-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-8,20,29,36-tetramethyl-9,12,15,18,21,22,27-heptaoxo-8-(2-oxopropyl)-1,10,13,16,19,24,28,34,35-nonazabicyclo[31.2.1]hexatriaconta-33(36),34-dien-11-yl]propanoic acid.

What is the SMILES notation for 3-[(8S,11S,17S,23S,26R,29S)-29-[[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-23-(3-amino-3-oxopropyl)-26-(cyclobutylmethyl)-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-8,20,29,36-tetramethyl-9,12,15,18,21,22,27-heptaoxo-8-(2-oxopropyl)-1,10,13,16,19,24,28,34,35-nonazabicyclo[31.2.1]hexatriaconta-33(36),34-dien-11-yl]propanoic acid?

The canonical SMILES for 3-[(8S,11S,17S,23S,26R,29S)-29-[[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-23-(3-amino-3-oxopropyl)-26-(cyclobutylmethyl)-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-8,20,29,36-tetramethyl-9,12,15,18,21,22,27-heptaoxo-8-(2-oxopropyl)-1,10,13,16,19,24,28,34,35-nonazabicyclo[31.2.1]hexatriaconta-33(36),34-dien-11-yl]propanoic acid is CC(=O)C[C@]1(C)CCCCCCn2nnc(c2C)CCC[C@@](C)(C(=O)NC(CO)C(=O)N[C@@H](C)C(=O)NC(C)C(N)=O)NC(=O)[C@H](CC2CCC2)CN[C@@H](CCC(N)=O)C(=O)C(=O)C(C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O.

What is the InChIKey of 3-[(8S,11S,17S,23S,26R,29S)-29-[[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-23-(3-amino-3-oxopropyl)-26-(cyclobutylmethyl)-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-8,20,29,36-tetramethyl-9,12,15,18,21,22,27-heptaoxo-8-(2-oxopropyl)-1,10,13,16,19,24,28,34,35-nonazabicyclo[31.2.1]hexatriaconta-33(36),34-dien-11-yl]propanoic acid?

The InChIKey is ULPUWFNAXSMFRF-FRLVRFBOSA-N. The full InChI is InChI=1S/C71H101N15O17/c1-39(88)35-70(6)29-12-8-9-13-31-86-43(5)50(84-85-86)20-15-30-71(7,69(103)82-56(38-87)67(101)78-42(4)62(96)77-41(3)61(73)95)83-63(97)47(32-44-16-14-17-44)37-75-52(25-27-57(72)90)60(94)59(93)40(2)76-65(99)55(34-46-36-74-51-19-11-10-18-49(46)51)80-66(100)54(33-45-21-23-48(89)24-22-45)79-64(98)53(81-68(70)102)26-28-58(91)92/h10-11,18-19,21-24,36,40-42,44,47,52-56,74-75,87,89H,8-9,12-17,20,25-35,37-38H2,1-7H3,(H2,72,90)(H2,73,95)(H,76,99)(H,77,96)(H,78,101)(H,79,98)(H,80,100)(H,81,102)(H,82,103)(H,83,97)(H,91,92)/t40?,41?,42-,47+,52-,53-,54?,55-,56?,70-,71-/m0/s1.

What are the key properties of 3-[(8S,11S,17S,23S,26R,29S)-29-[[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-23-(3-amino-3-oxopropyl)-26-(cyclobutylmethyl)-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-8,20,29,36-tetramethyl-9,12,15,18,21,22,27-heptaoxo-8-(2-oxopropyl)-1,10,13,16,19,24,28,34,35-nonazabicyclo[31.2.1]hexatriaconta-33(36),34-dien-11-yl]propanoic acid?

3-[(8S,11S,17S,23S,26R,29S)-29-[[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-23-(3-amino-3-oxopropyl)-26-(cyclobutylmethyl)-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-8,20,29,36-tetramethyl-9,12,15,18,21,22,27-heptaoxo-8-(2-oxopropyl)-1,10,13,16,19,24,28,34,35-nonazabicyclo[31.2.1]hexatriaconta-33(36),34-dien-11-yl]propanoic acid has a molecular weight of 1436.68 g/mol, XLogP of 0.37, 22 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(8S,11S,17S,23S,26R,29S)-29-[[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-23-(3-amino-3-oxopropyl)-26-(cyclobutylmethyl)-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-8,20,29,36-tetramethyl-9,12,15,18,21,22,27-heptaoxo-8-(2-oxopropyl)-1,10,13,16,19,24,28,34,35-nonazabicyclo[31.2.1]hexatriaconta-33(36),34-dien-11-yl]propanoic acid is sourced from PubChem (CID 161126470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).