(2S,4S)-1-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(2-fluoroprop-2-enylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide

C32H54FN5O6 — CID 143102714

IUPAC(2S,4S)-1-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(2-fluoroprop-2-enylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide
SMILESC=C(F)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C(C)C)C(C)C)C(C)(C)C
InChIInChI=1S/C32H54FN5O6/c1-12-13-22(26(40)29(42)34-15-20(8)33)35-28(41)23-14-21(17(2)3)16-38(23)30(43)27(32(9,10)11)37-31(44)36-24(18(4)5)25(39)19(6)7/h17-19,21-24,27H,8,12-16H2,1-7,9-11H3,(H,34,42)(H,35,41)(H2,36,37,44)/t21-,22?,23+,24+,27-/m1/s1
InChIKeyFXNRCZUYLLCDNW-ZBNHJYPXSA-N
MW623.81 g/mol
LogP3.28
Rot. Bonds15

About (2S,4S)-1-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(2-fluoroprop-2-enylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide

(2S,4S)-1-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(2-fluoroprop-2-enylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143102714) has the molecular formula C32H54FN5O6 and a molecular weight of 623.81 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(2-fluoroprop-2-enylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(2-fluoroprop-2-enylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID143102714
Molecular FormulaC32H54FN5O6
Molecular Weight623.81 g/mol
Exact Mass623.41
IUPAC Name(2S,4S)-1-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(2-fluoroprop-2-enylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide
SMILESC=C(F)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C(C)C)C(C)C)C(C)(C)C
InChIInChI=1S/C32H54FN5O6/c1-12-13-22(26(40)29(42)34-15-20(8)33)35-28(41)23-14-21(17(2)3)16-38(23)30(43)27(32(9,10)11)37-31(44)36-24(18(4)5)25(39)19(6)7/h17-19,21-24,27H,8,12-16H2,1-7,9-11H3,(H,34,42)(H,35,41)(H2,36,37,44)/t21-,22?,23+,24+,27-/m1/s1
InChIKeyFXNRCZUYLLCDNW-ZBNHJYPXSA-N
XLogP3.28
TPSA153.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.81
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,4S)-1-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(2-fluoroprop-2-enylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(2-fluoroprop-2-enylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(2-fluoroprop-2-enylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide (CID 143102714) is (2S,4S)-1-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(2-fluoroprop-2-enylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(2-fluoroprop-2-enylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(2-fluoroprop-2-enylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide is C=C(F)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C(C)C)C(C)C)C(C)(C)C.
What is the InChIKey of (2S,4S)-1-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(2-fluoroprop-2-enylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is FXNRCZUYLLCDNW-ZBNHJYPXSA-N. The full InChI is InChI=1S/C32H54FN5O6/c1-12-13-22(26(40)29(42)34-15-20(8)33)35-28(41)23-14-21(17(2)3)16-38(23)30(43)27(32(9,10)11)37-31(44)36-24(18(4)5)25(39)19(6)7/h17-19,21-24,27H,8,12-16H2,1-7,9-11H3,(H,34,42)(H,35,41)(H2,36,37,44)/t21-,22?,23+,24+,27-/m1/s1.
What are the key properties of (2S,4S)-1-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(2-fluoroprop-2-enylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?
(2S,4S)-1-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(2-fluoroprop-2-enylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 623.81 g/mol, XLogP of 3.28, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(2-fluoroprop-2-enylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143102714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).