(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(1S,2S)-5-amino-1-[2-[2-[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]ethoxy]ethylamino]-1-hydroxy-5-oxopentan-2-yl]-3-methylpentanamide

C36H64N10O7 — CID 58942171

About (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(1S,2S)-5-amino-1-[2-[2-[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]ethoxy]ethylamino]-1-hydroxy-5-oxopentan-2-yl]-3-methylpentanamide

(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(1S,2S)-5-amino-1-[2-[2-[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]ethoxy]ethylamino]-1-hydroxy-5-oxopentan-2-yl]-3-methylpentanamide (PubChem CID 58942171) has the molecular formula C36H64N10O7 and a molecular weight of 748.97 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(1S,2S)-5-amino-1-[2-[2-[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]ethoxy]ethylamino]-1-hydroxy-5-oxopentan-2-yl]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(1S,2S)-5-amino-1-[2-[2-[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]ethoxy]ethylamino]-1-hydroxy-5-oxopentan-2-yl]-3-methylpentanamide
• PubChem CID: 58942171
• Molecular Formula: C36H64N10O7
• Molecular Weight: 748.97 g/mol
• Exact Mass: 748.50
• IUPAC Name: (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(1S,2S)-5-amino-1-[2-[2-[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]ethoxy]ethylamino]-1-hydroxy-5-oxopentan-2-yl]-3-methylpentanamide
• SMILES: CCC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)[C@H](O)NCCOCCN[C@@H](O)CN(CCNC)CCNC
• InChI: InChI=1S/C36H64N10O7/c1-6-24(2)33(45-35(51)30(43-25(3)47)21-26-22-42-28-10-8-7-9-27(26)28)36(52)44-29(11-12-31(37)48)34(50)41-16-20-53-19-15-40-32(49)23-46(17-13-38-4)18-14-39-5/h7-10,22,24,29-30,32-34,38-42,49-50H,6,11-21,23H2,1-5H3,(H2,37,48)(H,43,47)(H,44,52)(H,45,51)/t24?,29-,30-,32-,33-,34-/m0/s1
• InChIKey: BHWYILWBTUVEAR-NCCPEMOXSA-N
• XLogP: -1.93
• TPSA: 247.23 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.97
LogP ≤ 5	-1.93
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(1S,2S)-5-amino-1-[2-[2-[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]ethoxy]ethylamino]-1-hydroxy-5-oxopentan-2-yl]-3-methylpentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(1S,2S)-5-amino-1-[2-[2-[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]ethoxy]ethylamino]-1-hydroxy-5-oxopentan-2-yl]-3-methylpentanamide (CID 58942171) is (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(1S,2S)-5-amino-1-[2-[2-[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]ethoxy]ethylamino]-1-hydroxy-5-oxopentan-2-yl]-3-methylpentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(1S,2S)-5-amino-1-[2-[2-[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]ethoxy]ethylamino]-1-hydroxy-5-oxopentan-2-yl]-3-methylpentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(1S,2S)-5-amino-1-[2-[2-[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]ethoxy]ethylamino]-1-hydroxy-5-oxopentan-2-yl]-3-methylpentanamide is CCC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)[C@H](O)NCCOCCN[C@@H](O)CN(CCNC)CCNC.

What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(1S,2S)-5-amino-1-[2-[2-[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]ethoxy]ethylamino]-1-hydroxy-5-oxopentan-2-yl]-3-methylpentanamide?

The InChIKey is BHWYILWBTUVEAR-NCCPEMOXSA-N. The full InChI is InChI=1S/C36H64N10O7/c1-6-24(2)33(45-35(51)30(43-25(3)47)21-26-22-42-28-10-8-7-9-27(26)28)36(52)44-29(11-12-31(37)48)34(50)41-16-20-53-19-15-40-32(49)23-46(17-13-38-4)18-14-39-5/h7-10,22,24,29-30,32-34,38-42,49-50H,6,11-21,23H2,1-5H3,(H2,37,48)(H,43,47)(H,44,52)(H,45,51)/t24?,29-,30-,32-,33-,34-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(1S,2S)-5-amino-1-[2-[2-[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]ethoxy]ethylamino]-1-hydroxy-5-oxopentan-2-yl]-3-methylpentanamide?

(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(1S,2S)-5-amino-1-[2-[2-[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]ethoxy]ethylamino]-1-hydroxy-5-oxopentan-2-yl]-3-methylpentanamide has a molecular weight of 748.97 g/mol, XLogP of -1.93, 29 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(1S,2S)-5-amino-1-[2-[2-[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]ethoxy]ethylamino]-1-hydroxy-5-oxopentan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 58942171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).