[4-[[5-(carbamoylamino)-2-[[2-[6-(2-methoxy-5-oxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(3R,4R,5S,6R)-5-fluoro-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate

C36H56FN7O12 — CID 153377185

About [4-[[5-(carbamoylamino)-2-[[2-[6-(2-methoxy-5-oxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(3R,4R,5S,6R)-5-fluoro-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate

[4-[[5-(carbamoylamino)-2-[[2-[6-(2-methoxy-5-oxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(3R,4R,5S,6R)-5-fluoro-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate (PubChem CID 153377185) has the molecular formula C36H56FN7O12 and a molecular weight of 797.88 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[2-[6-(2-methoxy-5-oxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(3R,4R,5S,6R)-5-fluoro-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate.

Molecular Properties

• Compound Name: [4-[[5-(carbamoylamino)-2-[[2-[6-(2-methoxy-5-oxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(3R,4R,5S,6R)-5-fluoro-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
• PubChem CID: 153377185
• Molecular Formula: C36H56FN7O12
• Molecular Weight: 797.88 g/mol
• Exact Mass: 797.40
• IUPAC Name: [4-[[5-(carbamoylamino)-2-[[2-[6-(2-methoxy-5-oxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(3R,4R,5S,6R)-5-fluoro-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
• SMILES: COC1CCC(=O)N1CCCCCC(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](F)[C@@H]2O)cc1)C(C)C
• InChI: InChI=1S/C36H56FN7O12/c1-20(2)29(42-25(46)9-5-4-6-17-44-26(47)14-15-27(44)54-3)33(50)41-23(8-7-16-39-35(38)52)32(49)40-22-12-10-21(11-13-22)19-55-36(53)43-30-31(48)28(37)24(18-45)56-34(30)51/h10-13,20,23-24,27-31,34,45,48,51H,4-9,14-19H2,1-3H3,(H,40,49)(H,41,50)(H,42,46)(H,43,53)(H3,38,39,52)/t23?,24-,27?,28-,29?,30-,31+,34?/m1/s1
• InChIKey: WZOIHSBCGNDTKA-DXXXQLKHSA-N
• XLogP: -0.14
• TPSA: 280.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.88
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[6-(2-methoxy-5-oxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(3R,4R,5S,6R)-5-fluoro-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate?

The IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[6-(2-methoxy-5-oxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(3R,4R,5S,6R)-5-fluoro-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate (CID 153377185) is [4-[[5-(carbamoylamino)-2-[[2-[6-(2-methoxy-5-oxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(3R,4R,5S,6R)-5-fluoro-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate.

What is the SMILES notation for [4-[[5-(carbamoylamino)-2-[[2-[6-(2-methoxy-5-oxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(3R,4R,5S,6R)-5-fluoro-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate?

The canonical SMILES for [4-[[5-(carbamoylamino)-2-[[2-[6-(2-methoxy-5-oxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(3R,4R,5S,6R)-5-fluoro-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate is COC1CCC(=O)N1CCCCCC(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](F)[C@@H]2O)cc1)C(C)C.

What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[2-[6-(2-methoxy-5-oxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(3R,4R,5S,6R)-5-fluoro-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate?

The InChIKey is WZOIHSBCGNDTKA-DXXXQLKHSA-N. The full InChI is InChI=1S/C36H56FN7O12/c1-20(2)29(42-25(46)9-5-4-6-17-44-26(47)14-15-27(44)54-3)33(50)41-23(8-7-16-39-35(38)52)32(49)40-22-12-10-21(11-13-22)19-55-36(53)43-30-31(48)28(37)24(18-45)56-34(30)51/h10-13,20,23-24,27-31,34,45,48,51H,4-9,14-19H2,1-3H3,(H,40,49)(H,41,50)(H,42,46)(H,43,53)(H3,38,39,52)/t23?,24-,27?,28-,29?,30-,31+,34?/m1/s1.

What are the key properties of [4-[[5-(carbamoylamino)-2-[[2-[6-(2-methoxy-5-oxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(3R,4R,5S,6R)-5-fluoro-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate?

[4-[[5-(carbamoylamino)-2-[[2-[6-(2-methoxy-5-oxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(3R,4R,5S,6R)-5-fluoro-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate has a molecular weight of 797.88 g/mol, XLogP of -0.14, 21 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-(carbamoylamino)-2-[[2-[6-(2-methoxy-5-oxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(3R,4R,5S,6R)-5-fluoro-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate is sourced from PubChem (CID 153377185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).