[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methyl N-methylcarbamate

C35H53N9O11 — CID 138644505

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methyl N-methylcarbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methyl N-methylcarbamate (PubChem CID 138644505) has the molecular formula C35H53N9O11 and a molecular weight of 775.86 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methyl N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methyl N-methylcarbamate
• PubChem CID: 138644505
• Molecular Formula: C35H53N9O11
• Molecular Weight: 775.86 g/mol
• Exact Mass: 775.39
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methyl N-methylcarbamate
• SMILES: CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CN(C)C)C(C)C)cc1OCCOCCNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C35H53N9O11/c1-22(2)31(42-28(46)20-43(4)5)33(50)41-25(7-6-13-39-34(36)51)32(49)40-24-9-8-23(21-55-35(52)37-3)26(19-24)54-18-17-53-16-14-38-27(45)12-15-44-29(47)10-11-30(44)48/h8-11,19,22,25,31H,6-7,12-18,20-21H2,1-5H3,(H,37,52)(H,38,45)(H,40,49)(H,41,50)(H,42,46)(H3,36,39,51)/t25-,31-/m0/s1
• InChIKey: FNRXCYDTSUJJDP-FKAPRUDGSA-N
• XLogP: -1.06
• TPSA: 268.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.86
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methyl N-methylcarbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methyl N-methylcarbamate (CID 138644505) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methyl N-methylcarbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methyl N-methylcarbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methyl N-methylcarbamate is CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CN(C)C)C(C)C)cc1OCCOCCNC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methyl N-methylcarbamate?

The InChIKey is FNRXCYDTSUJJDP-FKAPRUDGSA-N. The full InChI is InChI=1S/C35H53N9O11/c1-22(2)31(42-28(46)20-43(4)5)33(50)41-25(7-6-13-39-34(36)51)32(49)40-24-9-8-23(21-55-35(52)37-3)26(19-24)54-18-17-53-16-14-38-27(45)12-15-44-29(47)10-11-30(44)48/h8-11,19,22,25,31H,6-7,12-18,20-21H2,1-5H3,(H,37,52)(H,38,45)(H,40,49)(H,41,50)(H,42,46)(H3,36,39,51)/t25-,31-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methyl N-methylcarbamate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methyl N-methylcarbamate has a molecular weight of 775.86 g/mol, XLogP of -1.06, 24 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methyl N-methylcarbamate is sourced from PubChem (CID 138644505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).