(2S,4S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(furan-2-carbonyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide

C20H29N5O5 — CID 7049497

IUPAC(2S,4S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(furan-2-carbonyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)N[C@H]1C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)N(C(=O)c2ccco2)C1
InChIInChI=1S/C20H29N5O5/c1-4-7-22-20(29)23-13-10-15(18(27)24-14(17(21)26)9-12(2)3)25(11-13)19(28)16-6-5-8-30-16/h4-6,8,12-15H,1,7,9-11H2,2-3H3,(H2,21,26)(H,24,27)(H2,22,23,29)/t13-,14-,15-/m0/s1
InChIKeyITBDPAXUXKUIGR-KKUMJFAQSA-N
MW419.48 g/mol
LogP0.36
Rot. Bonds9

About (2S,4S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(furan-2-carbonyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide

(2S,4S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(furan-2-carbonyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide (PubChem CID 7049497) has the molecular formula C20H29N5O5 and a molecular weight of 419.48 g/mol. Its IUPAC name is (2S,4S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(furan-2-carbonyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(furan-2-carbonyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
PubChem CID7049497
Molecular FormulaC20H29N5O5
Molecular Weight419.48 g/mol
Exact Mass419.22
IUPAC Name(2S,4S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(furan-2-carbonyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)N[C@H]1C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)N(C(=O)c2ccco2)C1
InChIInChI=1S/C20H29N5O5/c1-4-7-22-20(29)23-13-10-15(18(27)24-14(17(21)26)9-12(2)3)25(11-13)19(28)16-6-5-8-30-16/h4-6,8,12-15H,1,7,9-11H2,2-3H3,(H2,21,26)(H,24,27)(H2,22,23,29)/t13-,14-,15-/m0/s1
InChIKeyITBDPAXUXKUIGR-KKUMJFAQSA-N
XLogP0.36
TPSA146.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(furan-2-carbonyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(furan-2-carbonyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide (CID 7049497) is (2S,4S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(furan-2-carbonyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(furan-2-carbonyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(furan-2-carbonyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide is C=CCNC(=O)N[C@H]1C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)N(C(=O)c2ccco2)C1.
What is the InChIKey of (2S,4S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(furan-2-carbonyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?
The InChIKey is ITBDPAXUXKUIGR-KKUMJFAQSA-N. The full InChI is InChI=1S/C20H29N5O5/c1-4-7-22-20(29)23-13-10-15(18(27)24-14(17(21)26)9-12(2)3)25(11-13)19(28)16-6-5-8-30-16/h4-6,8,12-15H,1,7,9-11H2,2-3H3,(H2,21,26)(H,24,27)(H2,22,23,29)/t13-,14-,15-/m0/s1.
What are the key properties of (2S,4S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(furan-2-carbonyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?
(2S,4S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(furan-2-carbonyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide has a molecular weight of 419.48 g/mol, XLogP of 0.36, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(furan-2-carbonyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 7049497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).