(2S,3S,4R,5R)-N-[1-[[5-(carbamoylamino)-1-[4-[2-(fluoroamino)ethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]-3,4-dihydroxyoxolane-2-carboxamide

C35H51FN8O10 — CID 129099914

About (2S,3S,4R,5R)-N-[1-[[5-(carbamoylamino)-1-[4-[2-(fluoroamino)ethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-N-[1-[[5-(carbamoylamino)-1-[4-[2-(fluoroamino)ethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 129099914) has the molecular formula C35H51FN8O10 and a molecular weight of 762.84 g/mol. Its IUPAC name is (2S,3S,4R,5R)-N-[1-[[5-(carbamoylamino)-1-[4-[2-(fluoroamino)ethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-N-[1-[[5-(carbamoylamino)-1-[4-[2-(fluoroamino)ethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]-3,4-dihydroxyoxolane-2-carboxamide
• PubChem CID: 129099914
• Molecular Formula: C35H51FN8O10
• Molecular Weight: 762.84 g/mol
• Exact Mass: 762.37
• IUPAC Name: (2S,3S,4R,5R)-N-[1-[[5-(carbamoylamino)-1-[4-[2-(fluoroamino)ethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]-3,4-dihydroxyoxolane-2-carboxamide
• SMILES: CC(C)C(NC(=O)[C@H]1O[C@H](CNC(=O)CCCCCN2C(=O)C=CC2=O)[C@H](O)[C@@H]1O)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(CCNF)cc1
• InChI: InChI=1S/C35H51FN8O10/c1-20(2)28(33(51)42-23(7-6-16-38-35(37)53)32(50)41-22-11-9-21(10-12-22)15-17-40-36)43-34(52)31-30(49)29(48)24(54-31)19-39-25(45)8-4-3-5-18-44-26(46)13-14-27(44)47/h9-14,20,23-24,28-31,40,48-49H,3-8,15-19H2,1-2H3,(H,39,45)(H,41,50)(H,42,51)(H,43,52)(H3,37,38,53)/t23?,24-,28?,29+,30+,31+/m1/s1
• InChIKey: KTHISDYMOBTUTE-UYKDOAQRSA-N
• XLogP: -1.19
• TPSA: 270.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.84
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-N-[1-[[5-(carbamoylamino)-1-[4-[2-(fluoroamino)ethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]-3,4-dihydroxyoxolane-2-carboxamide?

The IUPAC name of (2S,3S,4R,5R)-N-[1-[[5-(carbamoylamino)-1-[4-[2-(fluoroamino)ethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]-3,4-dihydroxyoxolane-2-carboxamide (CID 129099914) is (2S,3S,4R,5R)-N-[1-[[5-(carbamoylamino)-1-[4-[2-(fluoroamino)ethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]-3,4-dihydroxyoxolane-2-carboxamide.

What is the SMILES notation for (2S,3S,4R,5R)-N-[1-[[5-(carbamoylamino)-1-[4-[2-(fluoroamino)ethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]-3,4-dihydroxyoxolane-2-carboxamide?

The canonical SMILES for (2S,3S,4R,5R)-N-[1-[[5-(carbamoylamino)-1-[4-[2-(fluoroamino)ethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]-3,4-dihydroxyoxolane-2-carboxamide is CC(C)C(NC(=O)[C@H]1O[C@H](CNC(=O)CCCCCN2C(=O)C=CC2=O)[C@H](O)[C@@H]1O)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(CCNF)cc1.

What is the InChIKey of (2S,3S,4R,5R)-N-[1-[[5-(carbamoylamino)-1-[4-[2-(fluoroamino)ethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]-3,4-dihydroxyoxolane-2-carboxamide?

The InChIKey is KTHISDYMOBTUTE-UYKDOAQRSA-N. The full InChI is InChI=1S/C35H51FN8O10/c1-20(2)28(33(51)42-23(7-6-16-38-35(37)53)32(50)41-22-11-9-21(10-12-22)15-17-40-36)43-34(52)31-30(49)29(48)24(54-31)19-39-25(45)8-4-3-5-18-44-26(46)13-14-27(44)47/h9-14,20,23-24,28-31,40,48-49H,3-8,15-19H2,1-2H3,(H,39,45)(H,41,50)(H,42,51)(H,43,52)(H3,37,38,53)/t23?,24-,28?,29+,30+,31+/m1/s1.

What are the key properties of (2S,3S,4R,5R)-N-[1-[[5-(carbamoylamino)-1-[4-[2-(fluoroamino)ethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]-3,4-dihydroxyoxolane-2-carboxamide?

(2S,3S,4R,5R)-N-[1-[[5-(carbamoylamino)-1-[4-[2-(fluoroamino)ethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 762.84 g/mol, XLogP of -1.19, 22 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-N-[1-[[5-(carbamoylamino)-1-[4-[2-(fluoroamino)ethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 129099914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).