(3R,6S,12R,15S,22E,27S)-15-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-12-(1H-indol-3-ylmethyl)-9,15,27-trimethyl-3-(2-methylpropyl)-2,7,8,11,14-pentaoxo-1,5,10-triazacycloheptacos-22-ene-27-carboxamide

C74H111N13O16 — CID 159241695

About (3R,6S,12R,15S,22E,27S)-15-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-12-(1H-indol-3-ylmethyl)-9,15,27-trimethyl-3-(2-methylpropyl)-2,7,8,11,14-pentaoxo-1,5,10-triazacycloheptacos-22-ene-27-carboxamide

(3R,6S,12R,15S,22E,27S)-15-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-12-(1H-indol-3-ylmethyl)-9,15,27-trimethyl-3-(2-methylpropyl)-2,7,8,11,14-pentaoxo-1,5,10-triazacycloheptacos-22-ene-27-carboxamide (PubChem CID 159241695) has the molecular formula C74H111N13O16 and a molecular weight of 1438.78 g/mol. Its IUPAC name is (3R,6S,12R,15S,22E,27S)-15-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-12-(1H-indol-3-ylmethyl)-9,15,27-trimethyl-3-(2-methylpropyl)-2,7,8,11,14-pentaoxo-1,5,10-triazacycloheptacos-22-ene-27-carboxamide.

Molecular Properties

• Compound Name: (3R,6S,12R,15S,22E,27S)-15-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-12-(1H-indol-3-ylmethyl)-9,15,27-trimethyl-3-(2-methylpropyl)-2,7,8,11,14-pentaoxo-1,5,10-triazacycloheptacos-22-ene-27-carboxamide
• PubChem CID: 159241695
• Molecular Formula: C74H111N13O16
• Molecular Weight: 1438.78 g/mol
• Exact Mass: 1437.83
• IUPAC Name: (3R,6S,12R,15S,22E,27S)-15-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-12-(1H-indol-3-ylmethyl)-9,15,27-trimethyl-3-(2-methylpropyl)-2,7,8,11,14-pentaoxo-1,5,10-triazacycloheptacos-22-ene-27-carboxamide
• SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@]1(C)CCCCCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CO)C(=O)NC(C)C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)CN[C@@H](CCC(N)=O)C(=O)C(=O)C(C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)CC1=O)[C@@H](C)O
• InChI: InChI=1S/C74H111N13O16/c1-42(2)34-52-40-78-55(30-31-60(75)92)63(94)62(93)44(5)79-66(97)50(37-51-39-77-54-29-23-22-28-53(51)54)38-59(91)73(10,87-70(101)57(36-49-26-20-19-21-27-49)83-71(102)61(47(8)89)85-68(99)56(35-43(3)4)82-48(9)90)32-24-17-15-13-12-14-16-18-25-33-74(11,86-67(52)98)72(103)84-58(41-88)69(100)81-46(7)65(96)80-45(6)64(76)95/h14,16,19-23,26-29,39,42-47,50,52,55-58,61,77-78,88-89H,12-13,15,17-18,24-25,30-38,40-41H2,1-11H3,(H2,75,92)(H2,76,95)(H,79,97)(H,80,96)(H,81,100)(H,82,90)(H,83,102)(H,84,103)(H,85,99)(H,86,98)(H,87,101)/b16-14-/t44?,45-,46?,47+,50+,52+,55-,56-,57-,58-,61-,73-,74-/m0/s1
• InChIKey: KUEIFOYEVMQTSY-FXGRCNLGSA-N
• XLogP: 1.76
• TPSA: 467.57 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1438.78
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	15
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'}

Frequently Asked Questions

What is the IUPAC name of (3R,6S,12R,15S,22E,27S)-15-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-12-(1H-indol-3-ylmethyl)-9,15,27-trimethyl-3-(2-methylpropyl)-2,7,8,11,14-pentaoxo-1,5,10-triazacycloheptacos-22-ene-27-carboxamide?

The IUPAC name of (3R,6S,12R,15S,22E,27S)-15-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-12-(1H-indol-3-ylmethyl)-9,15,27-trimethyl-3-(2-methylpropyl)-2,7,8,11,14-pentaoxo-1,5,10-triazacycloheptacos-22-ene-27-carboxamide (CID 159241695) is (3R,6S,12R,15S,22E,27S)-15-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-12-(1H-indol-3-ylmethyl)-9,15,27-trimethyl-3-(2-methylpropyl)-2,7,8,11,14-pentaoxo-1,5,10-triazacycloheptacos-22-ene-27-carboxamide.

What is the SMILES notation for (3R,6S,12R,15S,22E,27S)-15-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-12-(1H-indol-3-ylmethyl)-9,15,27-trimethyl-3-(2-methylpropyl)-2,7,8,11,14-pentaoxo-1,5,10-triazacycloheptacos-22-ene-27-carboxamide?

The canonical SMILES for (3R,6S,12R,15S,22E,27S)-15-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-12-(1H-indol-3-ylmethyl)-9,15,27-trimethyl-3-(2-methylpropyl)-2,7,8,11,14-pentaoxo-1,5,10-triazacycloheptacos-22-ene-27-carboxamide is CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@]1(C)CCCCCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CO)C(=O)NC(C)C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)CN[C@@H](CCC(N)=O)C(=O)C(=O)C(C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)CC1=O)[C@@H](C)O.

What is the InChIKey of (3R,6S,12R,15S,22E,27S)-15-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-12-(1H-indol-3-ylmethyl)-9,15,27-trimethyl-3-(2-methylpropyl)-2,7,8,11,14-pentaoxo-1,5,10-triazacycloheptacos-22-ene-27-carboxamide?

The InChIKey is KUEIFOYEVMQTSY-FXGRCNLGSA-N. The full InChI is InChI=1S/C74H111N13O16/c1-42(2)34-52-40-78-55(30-31-60(75)92)63(94)62(93)44(5)79-66(97)50(37-51-39-77-54-29-23-22-28-53(51)54)38-59(91)73(10,87-70(101)57(36-49-26-20-19-21-27-49)83-71(102)61(47(8)89)85-68(99)56(35-43(3)4)82-48(9)90)32-24-17-15-13-12-14-16-18-25-33-74(11,86-67(52)98)72(103)84-58(41-88)69(100)81-46(7)65(96)80-45(6)64(76)95/h14,16,19-23,26-29,39,42-47,50,52,55-58,61,77-78,88-89H,12-13,15,17-18,24-25,30-38,40-41H2,1-11H3,(H2,75,92)(H2,76,95)(H,79,97)(H,80,96)(H,81,100)(H,82,90)(H,83,102)(H,84,103)(H,85,99)(H,86,98)(H,87,101)/b16-14-/t44?,45-,46?,47+,50+,52+,55-,56-,57-,58-,61-,73-,74-/m0/s1.

What are the key properties of (3R,6S,12R,15S,22E,27S)-15-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-12-(1H-indol-3-ylmethyl)-9,15,27-trimethyl-3-(2-methylpropyl)-2,7,8,11,14-pentaoxo-1,5,10-triazacycloheptacos-22-ene-27-carboxamide?

(3R,6S,12R,15S,22E,27S)-15-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-12-(1H-indol-3-ylmethyl)-9,15,27-trimethyl-3-(2-methylpropyl)-2,7,8,11,14-pentaoxo-1,5,10-triazacycloheptacos-22-ene-27-carboxamide has a molecular weight of 1438.78 g/mol, XLogP of 1.76, 27 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,12R,15S,22E,27S)-15-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-12-(1H-indol-3-ylmethyl)-9,15,27-trimethyl-3-(2-methylpropyl)-2,7,8,11,14-pentaoxo-1,5,10-triazacycloheptacos-22-ene-27-carboxamide is sourced from PubChem (CID 159241695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).