(2S)-N-[[3-[[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methyl]-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]pentanediamide

C39H59N9O5 — CID 58583116

About (2S)-N-[[3-[[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methyl]-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]pentanediamide

(2S)-N-[[3-[[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methyl]-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]pentanediamide (PubChem CID 58583116) has the molecular formula C39H59N9O5 and a molecular weight of 733.96 g/mol. Its IUPAC name is (2S)-N-[[3-[[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methyl]-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[[3-[[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methyl]-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]pentanediamide
• PubChem CID: 58583116
• Molecular Formula: C39H59N9O5
• Molecular Weight: 733.96 g/mol
• Exact Mass: 733.46
• IUPAC Name: (2S)-N-[[3-[[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methyl]-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]pentanediamide
• SMILES: CCC(C)[C@H](NC(=O)[C@@H](C)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1cccc(CNC(=O)CN(CCNC)CCNC)c1
• InChI: InChI=1S/C39H59N9O5/c1-6-26(2)36(47-37(51)27(3)20-30-24-43-32-13-8-7-12-31(30)32)39(53)46-33(14-15-34(40)49)38(52)45-23-29-11-9-10-28(21-29)22-44-35(50)25-48(18-16-41-4)19-17-42-5/h7-13,21,24,26-27,33,36,41-43H,6,14-20,22-23,25H2,1-5H3,(H2,40,49)(H,44,50)(H,45,52)(H,46,53)(H,47,51)/t26?,27-,33-,36-/m0/s1
• InChIKey: DGHCRMNOTHNNQD-KHZMVZEKSA-N
• XLogP: 1.30
• TPSA: 202.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.96
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-[[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methyl]-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[[3-[[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methyl]-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]pentanediamide (CID 58583116) is (2S)-N-[[3-[[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methyl]-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[[3-[[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methyl]-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[[3-[[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methyl]-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]pentanediamide is CCC(C)[C@H](NC(=O)[C@@H](C)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1cccc(CNC(=O)CN(CCNC)CCNC)c1.

What is the InChIKey of (2S)-N-[[3-[[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methyl]-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]pentanediamide?

The InChIKey is DGHCRMNOTHNNQD-KHZMVZEKSA-N. The full InChI is InChI=1S/C39H59N9O5/c1-6-26(2)36(47-37(51)27(3)20-30-24-43-32-13-8-7-12-31(30)32)39(53)46-33(14-15-34(40)49)38(52)45-23-29-11-9-10-28(21-29)22-44-35(50)25-48(18-16-41-4)19-17-42-5/h7-13,21,24,26-27,33,36,41-43H,6,14-20,22-23,25H2,1-5H3,(H2,40,49)(H,44,50)(H,45,52)(H,46,53)(H,47,51)/t26?,27-,33-,36-/m0/s1.

What are the key properties of (2S)-N-[[3-[[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methyl]-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]pentanediamide?

(2S)-N-[[3-[[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methyl]-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]pentanediamide has a molecular weight of 733.96 g/mol, XLogP of 1.30, 24 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[3-[[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methyl]-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]pentanediamide is sourced from PubChem (CID 58583116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).