(2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1-(3,3-dimethylbutanoyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide

C25H37N5O5 — CID 11865806

IUPAC(2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1-(3,3-dimethylbutanoyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)N[C@H]1C[C@@H](C(=O)N[C@@H](Cc2ccc(OC)cc2)C(N)=O)N(C(=O)CC(C)(C)C)C1
InChIInChI=1S/C25H37N5O5/c1-6-11-27-24(34)28-17-13-20(30(15-17)21(31)14-25(2,3)4)23(33)29-19(22(26)32)12-16-7-9-18(35-5)10-8-16/h6-10,17,19-20H,1,11-15H2,2-5H3,(H2,26,32)(H,29,33)(H2,27,28,34)/t17-,19-,20-/m0/s1
InChIKeyPUPGIRWIIQNCRQ-IHPCNDPISA-N
MW487.60 g/mol
LogP1.10
Rot. Bonds10

About (2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1-(3,3-dimethylbutanoyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide

(2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1-(3,3-dimethylbutanoyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide (PubChem CID 11865806) has the molecular formula C25H37N5O5 and a molecular weight of 487.60 g/mol. Its IUPAC name is (2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1-(3,3-dimethylbutanoyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1-(3,3-dimethylbutanoyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
PubChem CID11865806
Molecular FormulaC25H37N5O5
Molecular Weight487.60 g/mol
Exact Mass487.28
IUPAC Name(2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1-(3,3-dimethylbutanoyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)N[C@H]1C[C@@H](C(=O)N[C@@H](Cc2ccc(OC)cc2)C(N)=O)N(C(=O)CC(C)(C)C)C1
InChIInChI=1S/C25H37N5O5/c1-6-11-27-24(34)28-17-13-20(30(15-17)21(31)14-25(2,3)4)23(33)29-19(22(26)32)12-16-7-9-18(35-5)10-8-16/h6-10,17,19-20H,1,11-15H2,2-5H3,(H2,26,32)(H,29,33)(H2,27,28,34)/t17-,19-,20-/m0/s1
InChIKeyPUPGIRWIIQNCRQ-IHPCNDPISA-N
XLogP1.10
TPSA142.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 51.10
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-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1-(3,3-dimethylbutanoyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1-(3,3-dimethylbutanoyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide (CID 11865806) is (2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1-(3,3-dimethylbutanoyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1-(3,3-dimethylbutanoyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1-(3,3-dimethylbutanoyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide is C=CCNC(=O)N[C@H]1C[C@@H](C(=O)N[C@@H](Cc2ccc(OC)cc2)C(N)=O)N(C(=O)CC(C)(C)C)C1.
What is the InChIKey of (2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1-(3,3-dimethylbutanoyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?
The InChIKey is PUPGIRWIIQNCRQ-IHPCNDPISA-N. The full InChI is InChI=1S/C25H37N5O5/c1-6-11-27-24(34)28-17-13-20(30(15-17)21(31)14-25(2,3)4)23(33)29-19(22(26)32)12-16-7-9-18(35-5)10-8-16/h6-10,17,19-20H,1,11-15H2,2-5H3,(H2,26,32)(H,29,33)(H2,27,28,34)/t17-,19-,20-/m0/s1.
What are the key properties of (2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1-(3,3-dimethylbutanoyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?
(2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1-(3,3-dimethylbutanoyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide has a molecular weight of 487.60 g/mol, XLogP of 1.10, 10 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-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1-(3,3-dimethylbutanoyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 11865806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).