3-[(2S,8S,12S,15S,19E,27S)-15-[[(2S)-1-[[1-[[(2S,5S)-5-[2-[(2R,5S)-6-amino-5-methyl-3,6-dioxohexan-2-yl]hydrazinyl]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-15,27-dimethyl-12-(2-methylpropyl)-3,6,9,13,28-pentaoxo-27-(2-oxopropyl)-1,4,7,14-tetrazacyclooctacos-19-en-2-yl]propanoic acid

C72H105N11O16 — CID 159793891

About 3-[(2S,8S,12S,15S,19E,27S)-15-[[(2S)-1-[[1-[[(2S,5S)-5-[2-[(2R,5S)-6-amino-5-methyl-3,6-dioxohexan-2-yl]hydrazinyl]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-15,27-dimethyl-12-(2-methylpropyl)-3,6,9,13,28-pentaoxo-27-(2-oxopropyl)-1,4,7,14-tetrazacyclooctacos-19-en-2-yl]propanoic acid

3-[(2S,8S,12S,15S,19E,27S)-15-[[(2S)-1-[[1-[[(2S,5S)-5-[2-[(2R,5S)-6-amino-5-methyl-3,6-dioxohexan-2-yl]hydrazinyl]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-15,27-dimethyl-12-(2-methylpropyl)-3,6,9,13,28-pentaoxo-27-(2-oxopropyl)-1,4,7,14-tetrazacyclooctacos-19-en-2-yl]propanoic acid (PubChem CID 159793891) has the molecular formula C72H105N11O16 and a molecular weight of 1380.69 g/mol. Its IUPAC name is 3-[(2S,8S,12S,15S,19E,27S)-15-[[(2S)-1-[[1-[[(2S,5S)-5-[2-[(2R,5S)-6-amino-5-methyl-3,6-dioxohexan-2-yl]hydrazinyl]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-15,27-dimethyl-12-(2-methylpropyl)-3,6,9,13,28-pentaoxo-27-(2-oxopropyl)-1,4,7,14-tetrazacyclooctacos-19-en-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S,8S,12S,15S,19E,27S)-15-[[(2S)-1-[[1-[[(2S,5S)-5-[2-[(2R,5S)-6-amino-5-methyl-3,6-dioxohexan-2-yl]hydrazinyl]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-15,27-dimethyl-12-(2-methylpropyl)-3,6,9,13,28-pentaoxo-27-(2-oxopropyl)-1,4,7,14-tetrazacyclooctacos-19-en-2-yl]propanoic acid
• PubChem CID: 159793891
• Molecular Formula: C72H105N11O16
• Molecular Weight: 1380.69 g/mol
• Exact Mass: 1379.77
• IUPAC Name: 3-[(2S,8S,12S,15S,19E,27S)-15-[[(2S)-1-[[1-[[(2S,5S)-5-[2-[(2R,5S)-6-amino-5-methyl-3,6-dioxohexan-2-yl]hydrazinyl]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-15,27-dimethyl-12-(2-methylpropyl)-3,6,9,13,28-pentaoxo-27-(2-oxopropyl)-1,4,7,14-tetrazacyclooctacos-19-en-2-yl]propanoic acid
• SMILES: CC(=O)C[C@]1(C)CCCCCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](C)C(=O)NC(C)C(=O)N[C@@H](C)C(=O)C(=O)[C@H](C)NN[C@H](C)C(=O)C[C@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)CCC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O
• InChI: InChI=1S/C72H105N11O16/c1-41(2)35-50-27-31-58(86)56(38-51-40-74-54-24-20-19-23-53(51)54)78-68(97)57(37-49-25-28-52(85)29-26-49)79-67(96)55(30-32-60(88)89)80-69(98)71(10,39-43(4)84)33-21-17-15-13-12-14-16-18-22-34-72(11,81-66(50)95)70(99)77-48(9)65(94)76-47(8)64(93)75-45(6)61(90)62(91)46(7)83-82-44(5)59(87)36-42(3)63(73)92/h14,16,19-20,23-26,28-29,40-42,44-48,50,55-57,74,82-83,85H,12-13,15,17-18,21-22,27,30-39H2,1-11H3,(H2,73,92)(H,75,93)(H,76,94)(H,77,99)(H,78,97)(H,79,96)(H,80,98)(H,81,95)(H,88,89)/b16-14+/t42-,44+,45-,46-,47?,48-,50-,55-,56-,57?,71-,72-/m0/s1
• InChIKey: YTJCDHJMGBSSQE-ZCOMTVSASA-N
• XLogP: 4.53
• TPSA: 429.52 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1380.69
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,8S,12S,15S,19E,27S)-15-[[(2S)-1-[[1-[[(2S,5S)-5-[2-[(2R,5S)-6-amino-5-methyl-3,6-dioxohexan-2-yl]hydrazinyl]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-15,27-dimethyl-12-(2-methylpropyl)-3,6,9,13,28-pentaoxo-27-(2-oxopropyl)-1,4,7,14-tetrazacyclooctacos-19-en-2-yl]propanoic acid?

The IUPAC name of 3-[(2S,8S,12S,15S,19E,27S)-15-[[(2S)-1-[[1-[[(2S,5S)-5-[2-[(2R,5S)-6-amino-5-methyl-3,6-dioxohexan-2-yl]hydrazinyl]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-15,27-dimethyl-12-(2-methylpropyl)-3,6,9,13,28-pentaoxo-27-(2-oxopropyl)-1,4,7,14-tetrazacyclooctacos-19-en-2-yl]propanoic acid (CID 159793891) is 3-[(2S,8S,12S,15S,19E,27S)-15-[[(2S)-1-[[1-[[(2S,5S)-5-[2-[(2R,5S)-6-amino-5-methyl-3,6-dioxohexan-2-yl]hydrazinyl]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-15,27-dimethyl-12-(2-methylpropyl)-3,6,9,13,28-pentaoxo-27-(2-oxopropyl)-1,4,7,14-tetrazacyclooctacos-19-en-2-yl]propanoic acid.

What is the SMILES notation for 3-[(2S,8S,12S,15S,19E,27S)-15-[[(2S)-1-[[1-[[(2S,5S)-5-[2-[(2R,5S)-6-amino-5-methyl-3,6-dioxohexan-2-yl]hydrazinyl]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-15,27-dimethyl-12-(2-methylpropyl)-3,6,9,13,28-pentaoxo-27-(2-oxopropyl)-1,4,7,14-tetrazacyclooctacos-19-en-2-yl]propanoic acid?

The canonical SMILES for 3-[(2S,8S,12S,15S,19E,27S)-15-[[(2S)-1-[[1-[[(2S,5S)-5-[2-[(2R,5S)-6-amino-5-methyl-3,6-dioxohexan-2-yl]hydrazinyl]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-15,27-dimethyl-12-(2-methylpropyl)-3,6,9,13,28-pentaoxo-27-(2-oxopropyl)-1,4,7,14-tetrazacyclooctacos-19-en-2-yl]propanoic acid is CC(=O)C[C@]1(C)CCCCCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](C)C(=O)NC(C)C(=O)N[C@@H](C)C(=O)C(=O)[C@H](C)NN[C@H](C)C(=O)C[C@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)CCC(=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-[(2S,8S,12S,15S,19E,27S)-15-[[(2S)-1-[[1-[[(2S,5S)-5-[2-[(2R,5S)-6-amino-5-methyl-3,6-dioxohexan-2-yl]hydrazinyl]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-15,27-dimethyl-12-(2-methylpropyl)-3,6,9,13,28-pentaoxo-27-(2-oxopropyl)-1,4,7,14-tetrazacyclooctacos-19-en-2-yl]propanoic acid?

The InChIKey is YTJCDHJMGBSSQE-ZCOMTVSASA-N. The full InChI is InChI=1S/C72H105N11O16/c1-41(2)35-50-27-31-58(86)56(38-51-40-74-54-24-20-19-23-53(51)54)78-68(97)57(37-49-25-28-52(85)29-26-49)79-67(96)55(30-32-60(88)89)80-69(98)71(10,39-43(4)84)33-21-17-15-13-12-14-16-18-22-34-72(11,81-66(50)95)70(99)77-48(9)65(94)76-47(8)64(93)75-45(6)61(90)62(91)46(7)83-82-44(5)59(87)36-42(3)63(73)92/h14,16,19-20,23-26,28-29,40-42,44-48,50,55-57,74,82-83,85H,12-13,15,17-18,21-22,27,30-39H2,1-11H3,(H2,73,92)(H,75,93)(H,76,94)(H,77,99)(H,78,97)(H,79,96)(H,80,98)(H,81,95)(H,88,89)/b16-14+/t42-,44+,45-,46-,47?,48-,50-,55-,56-,57?,71-,72-/m0/s1.

What are the key properties of 3-[(2S,8S,12S,15S,19E,27S)-15-[[(2S)-1-[[1-[[(2S,5S)-5-[2-[(2R,5S)-6-amino-5-methyl-3,6-dioxohexan-2-yl]hydrazinyl]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-15,27-dimethyl-12-(2-methylpropyl)-3,6,9,13,28-pentaoxo-27-(2-oxopropyl)-1,4,7,14-tetrazacyclooctacos-19-en-2-yl]propanoic acid?

3-[(2S,8S,12S,15S,19E,27S)-15-[[(2S)-1-[[1-[[(2S,5S)-5-[2-[(2R,5S)-6-amino-5-methyl-3,6-dioxohexan-2-yl]hydrazinyl]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-15,27-dimethyl-12-(2-methylpropyl)-3,6,9,13,28-pentaoxo-27-(2-oxopropyl)-1,4,7,14-tetrazacyclooctacos-19-en-2-yl]propanoic acid has a molecular weight of 1380.69 g/mol, XLogP of 4.53, 27 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,8S,12S,15S,19E,27S)-15-[[(2S)-1-[[1-[[(2S,5S)-5-[2-[(2R,5S)-6-amino-5-methyl-3,6-dioxohexan-2-yl]hydrazinyl]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-15,27-dimethyl-12-(2-methylpropyl)-3,6,9,13,28-pentaoxo-27-(2-oxopropyl)-1,4,7,14-tetrazacyclooctacos-19-en-2-yl]propanoic acid is sourced from PubChem (CID 159793891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).