(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[[4-[[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]methyl]phenyl]methyl]pentanediamide

C42H60N10O8 — CID 58904019

About (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[[4-[[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]methyl]phenyl]methyl]pentanediamide

(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[[4-[[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]methyl]phenyl]methyl]pentanediamide (PubChem CID 58904019) has the molecular formula C42H60N10O8 and a molecular weight of 833.00 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[[4-[[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]methyl]phenyl]methyl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[[4-[[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]methyl]phenyl]methyl]pentanediamide
• PubChem CID: 58904019
• Molecular Formula: C42H60N10O8
• Molecular Weight: 833.00 g/mol
• Exact Mass: 832.46
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[[4-[[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]methyl]phenyl]methyl]pentanediamide
• SMILES: CCC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(CNC(=O)CN(CCNC(C)=O)CCNC(C)=O)cc1
• InChI: InChI=1S/C42H60N10O8/c1-6-26(2)39(51-41(59)36(49-29(5)55)21-32-24-46-34-10-8-7-9-33(32)34)42(60)50-35(15-16-37(43)56)40(58)48-23-31-13-11-30(12-14-31)22-47-38(57)25-52(19-17-44-27(3)53)20-18-45-28(4)54/h7-14,24,26,35-36,39,46H,6,15-23,25H2,1-5H3,(H2,43,56)(H,44,53)(H,45,54)(H,47,57)(H,48,58)(H,49,55)(H,50,60)(H,51,59)/t26?,35-,36-,39-/m0/s1
• InChIKey: VAPIVFXRNMVPSH-XXNLQHQDSA-N
• XLogP: 0.00
• TPSA: 265.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.00
LogP ≤ 5	0.00
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[[4-[[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]methyl]phenyl]methyl]pentanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[[4-[[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]methyl]phenyl]methyl]pentanediamide (CID 58904019) is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[[4-[[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]methyl]phenyl]methyl]pentanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[[4-[[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]methyl]phenyl]methyl]pentanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[[4-[[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]methyl]phenyl]methyl]pentanediamide is CCC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(CNC(=O)CN(CCNC(C)=O)CCNC(C)=O)cc1.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[[4-[[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]methyl]phenyl]methyl]pentanediamide?

The InChIKey is VAPIVFXRNMVPSH-XXNLQHQDSA-N. The full InChI is InChI=1S/C42H60N10O8/c1-6-26(2)39(51-41(59)36(49-29(5)55)21-32-24-46-34-10-8-7-9-33(32)34)42(60)50-35(15-16-37(43)56)40(58)48-23-31-13-11-30(12-14-31)22-47-38(57)25-52(19-17-44-27(3)53)20-18-45-28(4)54/h7-14,24,26,35-36,39,46H,6,15-23,25H2,1-5H3,(H2,43,56)(H,44,53)(H,45,54)(H,47,57)(H,48,58)(H,49,55)(H,50,60)(H,51,59)/t26?,35-,36-,39-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[[4-[[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]methyl]phenyl]methyl]pentanediamide?

(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[[4-[[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]methyl]phenyl]methyl]pentanediamide has a molecular weight of 833.00 g/mol, XLogP of 0.00, 25 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[[4-[[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]methyl]phenyl]methyl]pentanediamide is sourced from PubChem (CID 58904019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).