(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[(2S)-1-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide

C90H138N18O10 — CID 101352462

About (2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[(2S)-1-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide

(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[(2S)-1-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide (PubChem CID 101352462) has the molecular formula C90H138N18O10 and a molecular weight of 1632.21 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[(2S)-1-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[(2S)-1-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide
• PubChem CID: 101352462
• Molecular Formula: C90H138N18O10
• Molecular Weight: 1632.21 g/mol
• Exact Mass: 1631.08
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[(2S)-1-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide
• SMILES: CC(C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](NC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)C(C)C)[C@@H]1[C@@H]2C[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)C(C)C)[C@]2(C)[C@@H]([C@H](C)CCCO)CC[C@@H]12
• InChI: InChI=1S/C90H138N18O10/c1-50(2)77(94)86(116)101-68(30-16-19-37-91)80(110)105-72(41-54-47-97-65-27-13-10-24-59(54)65)83(113)100-58-35-36-89(8)57(44-58)45-71(104-84(114)73(42-55-48-98-66-28-14-11-25-60(55)66)106-81(111)69(31-17-20-38-92)102-87(117)78(95)51(3)4)76-63-34-33-62(53(7)23-22-40-109)90(63,9)75(46-64(76)89)108-85(115)74(43-56-49-99-67-29-15-12-26-61(56)67)107-82(112)70(32-18-21-39-93)103-88(118)79(96)52(5)6/h10-15,24-29,47-53,57-58,62-64,68-79,97-99,109H,16-23,30-46,91-96H2,1-9H3,(H,100,113)(H,101,116)(H,102,117)(H,103,118)(H,104,114)(H,105,110)(H,106,111)(H,107,112)(H,108,115)/t53-,57+,58-,62-,63+,64+,68+,69+,70+,71-,72+,73+,74+,75+,76+,77+,78+,79+,89+,90-/m1/s1
• InChIKey: CUVHPZCAUYKPAQ-HCMAJOTFSA-N
• XLogP: 6.15
• TPSA: 485.62 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 16
• Rotatable Bonds: 43
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1632.21
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[(2S)-1-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[(2S)-1-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide (CID 101352462) is (2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[(2S)-1-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[(2S)-1-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[(2S)-1-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide is CC(C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](NC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)C(C)C)[C@@H]1[C@@H]2C[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)C(C)C)[C@]2(C)[C@@H]([C@H](C)CCCO)CC[C@@H]12.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[(2S)-1-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide?

The InChIKey is CUVHPZCAUYKPAQ-HCMAJOTFSA-N. The full InChI is InChI=1S/C90H138N18O10/c1-50(2)77(94)86(116)101-68(30-16-19-37-91)80(110)105-72(41-54-47-97-65-27-13-10-24-59(54)65)83(113)100-58-35-36-89(8)57(44-58)45-71(104-84(114)73(42-55-48-98-66-28-14-11-25-60(55)66)106-81(111)69(31-17-20-38-92)102-87(117)78(95)51(3)4)76-63-34-33-62(53(7)23-22-40-109)90(63,9)75(46-64(76)89)108-85(115)74(43-56-49-99-67-29-15-12-26-61(56)67)107-82(112)70(32-18-21-39-93)103-88(118)79(96)52(5)6/h10-15,24-29,47-53,57-58,62-64,68-79,97-99,109H,16-23,30-46,91-96H2,1-9H3,(H,100,113)(H,101,116)(H,102,117)(H,103,118)(H,104,114)(H,105,110)(H,106,111)(H,107,112)(H,108,115)/t53-,57+,58-,62-,63+,64+,68+,69+,70+,71-,72+,73+,74+,75+,76+,77+,78+,79+,89+,90-/m1/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[(2S)-1-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide?

(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[(2S)-1-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide has a molecular weight of 1632.21 g/mol, XLogP of 6.15, 43 rotatable bonds, 19 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[(2S)-1-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide is sourced from PubChem (CID 101352462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).