[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)-3-[4-(4-methoxybutan-2-yloxy)phenyl]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

C41H59N6O10P — CID 138645609

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)-3-[4-(4-methoxybutan-2-yloxy)phenyl]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)-3-[4-(4-methoxybutan-2-yloxy)phenyl]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 138645609) has the molecular formula C41H59N6O10P and a molecular weight of 826.93 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)-3-[4-(4-methoxybutan-2-yloxy)phenyl]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)-3-[4-(4-methoxybutan-2-yloxy)phenyl]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• PubChem CID: 138645609
• Molecular Formula: C41H59N6O10P
• Molecular Weight: 826.93 g/mol
• Exact Mass: 826.40
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)-3-[4-(4-methoxybutan-2-yloxy)phenyl]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• SMILES: COCCC(C)Oc1ccc(C[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)C(C)(C)C)cc2)C(C)C)N2C(=O)CC(P)C2=O)cc1
• InChI: InChI=1S/C41H59N6O10P/c1-24(2)34(46-36(50)31(47-33(48)22-32(58)38(47)52)21-26-12-16-29(17-13-26)57-25(3)18-20-55-7)37(51)45-30(9-8-19-43-40(42)54)35(49)44-28-14-10-27(11-15-28)23-56-39(53)41(4,5)6/h10-17,24-25,30-32,34H,8-9,18-23,58H2,1-7H3,(H,44,49)(H,45,51)(H,46,50)(H3,42,43,54)/t25?,30-,31-,32?,34-/m0/s1
• InChIKey: DFCVWOJDTUHGMS-OCLRSYDXSA-N
• XLogP: 3.21
• TPSA: 224.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	826.93
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-[[(2S)-2-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)-3-[4-(4-methoxybutan-2-yloxy)phenyl]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)-3-[4-(4-methoxybutan-2-yloxy)phenyl]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (CID 138645609) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)-3-[4-(4-methoxybutan-2-yloxy)phenyl]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)-3-[4-(4-methoxybutan-2-yloxy)phenyl]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)-3-[4-(4-methoxybutan-2-yloxy)phenyl]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is COCCC(C)Oc1ccc(C[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)C(C)(C)C)cc2)C(C)C)N2C(=O)CC(P)C2=O)cc1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)-3-[4-(4-methoxybutan-2-yloxy)phenyl]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The InChIKey is DFCVWOJDTUHGMS-OCLRSYDXSA-N. The full InChI is InChI=1S/C41H59N6O10P/c1-24(2)34(46-36(50)31(47-33(48)22-32(58)38(47)52)21-26-12-16-29(17-13-26)57-25(3)18-20-55-7)37(51)45-30(9-8-19-43-40(42)54)35(49)44-28-14-10-27(11-15-28)23-56-39(53)41(4,5)6/h10-17,24-25,30-32,34H,8-9,18-23,58H2,1-7H3,(H,44,49)(H,45,51)(H,46,50)(H3,42,43,54)/t25?,30-,31-,32?,34-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)-3-[4-(4-methoxybutan-2-yloxy)phenyl]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)-3-[4-(4-methoxybutan-2-yloxy)phenyl]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 826.93 g/mol, XLogP of 3.21, 21 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)-3-[4-(4-methoxybutan-2-yloxy)phenyl]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 138645609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).