(2S)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide

C21H35N5O5 — CID 70317804

IUPAC(2S)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(N)=O)C(C)(C)C
InChIInChI=1S/C21H35N5O5/c1-6-9-13(15(27)18(29)23-11-7-2)24-17(28)14-10-8-12-26(14)19(30)16(21(3,4)5)25-20(22)31/h7,13-14,16H,2,6,8-12H2,1,3-5H3,(H,23,29)(H,24,28)(H3,22,25,31)/t13?,14-,16+/m0/s1
InChIKeyCBEYGQFZHDZYQG-JGKCFBKVSA-N
MW437.54 g/mol
LogP0.22
Rot. Bonds10

About (2S)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 70317804) has the molecular formula C21H35N5O5 and a molecular weight of 437.54 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
PubChem CID70317804
Molecular FormulaC21H35N5O5
Molecular Weight437.54 g/mol
Exact Mass437.26
IUPAC Name(2S)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(N)=O)C(C)(C)C
InChIInChI=1S/C21H35N5O5/c1-6-9-13(15(27)18(29)23-11-7-2)24-17(28)14-10-8-12-26(14)19(30)16(21(3,4)5)25-20(22)31/h7,13-14,16H,2,6,8-12H2,1,3-5H3,(H,23,29)(H,24,28)(H3,22,25,31)/t13?,14-,16+/m0/s1
InChIKeyCBEYGQFZHDZYQG-JGKCFBKVSA-N
XLogP0.22
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide (CID 70317804) is (2S)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(N)=O)C(C)(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is CBEYGQFZHDZYQG-JGKCFBKVSA-N. The full InChI is InChI=1S/C21H35N5O5/c1-6-9-13(15(27)18(29)23-11-7-2)24-17(28)14-10-8-12-26(14)19(30)16(21(3,4)5)25-20(22)31/h7,13-14,16H,2,6,8-12H2,1,3-5H3,(H,23,29)(H,24,28)(H3,22,25,31)/t13?,14-,16+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 0.22, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70317804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).