(2S,4S)-N-[(2S)-1-amino-5-(furan-2-carbonylamino)-1-oxopentan-2-yl]-4-[(2,4-difluorophenyl)carbamoylamino]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide

C27H28F2N6O7 — CID 7127983

IUPAC(2S,4S)-N-[(2S)-1-amino-5-(furan-2-carbonylamino)-1-oxopentan-2-yl]-4-[(2,4-difluorophenyl)carbamoylamino]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide
SMILESNC(=O)[C@H](CCCNC(=O)c1ccco1)NC(=O)[C@@H]1C[C@H](NC(=O)Nc2ccc(F)cc2F)CN1C(=O)c1ccco1
InChIInChI=1S/C27H28F2N6O7/c28-15-7-8-18(17(29)12-15)34-27(40)32-16-13-20(35(14-16)26(39)22-6-3-11-42-22)24(37)33-19(23(30)36)4-1-9-31-25(38)21-5-2-10-41-21/h2-3,5-8,10-12,16,19-20H,1,4,9,13-14H2,(H2,30,36)(H,31,38)(H,33,37)(H2,32,34,40)/t16-,19-,20-/m0/s1
InChIKeyUWJKILLJCWDDBT-VDGAXYAQSA-N
MW586.55 g/mol
LogP1.74
Rot. Bonds11

About (2S,4S)-N-[(2S)-1-amino-5-(furan-2-carbonylamino)-1-oxopentan-2-yl]-4-[(2,4-difluorophenyl)carbamoylamino]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide

(2S,4S)-N-[(2S)-1-amino-5-(furan-2-carbonylamino)-1-oxopentan-2-yl]-4-[(2,4-difluorophenyl)carbamoylamino]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 7127983) has the molecular formula C27H28F2N6O7 and a molecular weight of 586.55 g/mol. Its IUPAC name is (2S,4S)-N-[(2S)-1-amino-5-(furan-2-carbonylamino)-1-oxopentan-2-yl]-4-[(2,4-difluorophenyl)carbamoylamino]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(2S)-1-amino-5-(furan-2-carbonylamino)-1-oxopentan-2-yl]-4-[(2,4-difluorophenyl)carbamoylamino]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID7127983
Molecular FormulaC27H28F2N6O7
Molecular Weight586.55 g/mol
Exact Mass586.20
IUPAC Name(2S,4S)-N-[(2S)-1-amino-5-(furan-2-carbonylamino)-1-oxopentan-2-yl]-4-[(2,4-difluorophenyl)carbamoylamino]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide
SMILESNC(=O)[C@H](CCCNC(=O)c1ccco1)NC(=O)[C@@H]1C[C@H](NC(=O)Nc2ccc(F)cc2F)CN1C(=O)c1ccco1
InChIInChI=1S/C27H28F2N6O7/c28-15-7-8-18(17(29)12-15)34-27(40)32-16-13-20(35(14-16)26(39)22-6-3-11-42-22)24(37)33-19(23(30)36)4-1-9-31-25(38)21-5-2-10-41-21/h2-3,5-8,10-12,16,19-20H,1,4,9,13-14H2,(H2,30,36)(H,31,38)(H,33,37)(H2,32,34,40)/t16-,19-,20-/m0/s1
InChIKeyUWJKILLJCWDDBT-VDGAXYAQSA-N
XLogP1.74
TPSA189.01 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.55
LogP ≤ 51.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(2S)-1-amino-5-(furan-2-carbonylamino)-1-oxopentan-2-yl]-4-[(2,4-difluorophenyl)carbamoylamino]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[(2S)-1-amino-5-(furan-2-carbonylamino)-1-oxopentan-2-yl]-4-[(2,4-difluorophenyl)carbamoylamino]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide (CID 7127983) is (2S,4S)-N-[(2S)-1-amino-5-(furan-2-carbonylamino)-1-oxopentan-2-yl]-4-[(2,4-difluorophenyl)carbamoylamino]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[(2S)-1-amino-5-(furan-2-carbonylamino)-1-oxopentan-2-yl]-4-[(2,4-difluorophenyl)carbamoylamino]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[(2S)-1-amino-5-(furan-2-carbonylamino)-1-oxopentan-2-yl]-4-[(2,4-difluorophenyl)carbamoylamino]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide is NC(=O)[C@H](CCCNC(=O)c1ccco1)NC(=O)[C@@H]1C[C@H](NC(=O)Nc2ccc(F)cc2F)CN1C(=O)c1ccco1.
What is the InChIKey of (2S,4S)-N-[(2S)-1-amino-5-(furan-2-carbonylamino)-1-oxopentan-2-yl]-4-[(2,4-difluorophenyl)carbamoylamino]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is UWJKILLJCWDDBT-VDGAXYAQSA-N. The full InChI is InChI=1S/C27H28F2N6O7/c28-15-7-8-18(17(29)12-15)34-27(40)32-16-13-20(35(14-16)26(39)22-6-3-11-42-22)24(37)33-19(23(30)36)4-1-9-31-25(38)21-5-2-10-41-21/h2-3,5-8,10-12,16,19-20H,1,4,9,13-14H2,(H2,30,36)(H,31,38)(H,33,37)(H2,32,34,40)/t16-,19-,20-/m0/s1.
What are the key properties of (2S,4S)-N-[(2S)-1-amino-5-(furan-2-carbonylamino)-1-oxopentan-2-yl]-4-[(2,4-difluorophenyl)carbamoylamino]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide?
(2S,4S)-N-[(2S)-1-amino-5-(furan-2-carbonylamino)-1-oxopentan-2-yl]-4-[(2,4-difluorophenyl)carbamoylamino]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 586.55 g/mol, XLogP of 1.74, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(2S)-1-amino-5-(furan-2-carbonylamino)-1-oxopentan-2-yl]-4-[(2,4-difluorophenyl)carbamoylamino]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 7127983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).