(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide

C32H55N7O6 — CID 70316931

IUPAC(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCNC1=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C32H55N7O6/c1-9-11-14-21(24(40)27(42)33-16-10-2)35-26(41)22-15-12-19-39(22)28(43)25(32(6,7)8)37-29(44)36-23(31(3,4)5)20-38-18-13-17-34-30(38)45/h10,21-23,25H,2,9,11-20H2,1,3-8H3,(H,33,42)(H,34,45)(H,35,41)(H2,36,37,44)/t21?,22-,23+,25+/m0/s1
InChIKeyRPBYPALMOLEACT-QSWGNYIASA-N
MW633.84 g/mol
LogP2.07
Rot. Bonds14

About (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 70316931) has the molecular formula C32H55N7O6 and a molecular weight of 633.84 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide
PubChem CID70316931
Molecular FormulaC32H55N7O6
Molecular Weight633.84 g/mol
Exact Mass633.42
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCNC1=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C32H55N7O6/c1-9-11-14-21(24(40)27(42)33-16-10-2)35-26(41)22-15-12-19-39(22)28(43)25(32(6,7)8)37-29(44)36-23(31(3,4)5)20-38-18-13-17-34-30(38)45/h10,21-23,25H,2,9,11-20H2,1,3-8H3,(H,33,42)(H,34,45)(H,35,41)(H2,36,37,44)/t21?,22-,23+,25+/m0/s1
InChIKeyRPBYPALMOLEACT-QSWGNYIASA-N
XLogP2.07
TPSA169.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.84
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide (CID 70316931) is (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCNC1=O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is RPBYPALMOLEACT-QSWGNYIASA-N. The full InChI is InChI=1S/C32H55N7O6/c1-9-11-14-21(24(40)27(42)33-16-10-2)35-26(41)22-15-12-19-39(22)28(43)25(32(6,7)8)37-29(44)36-23(31(3,4)5)20-38-18-13-17-34-30(38)45/h10,21-23,25H,2,9,11-20H2,1,3-8H3,(H,33,42)(H,34,45)(H,35,41)(H2,36,37,44)/t21?,22-,23+,25+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 633.84 g/mol, XLogP of 2.07, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70316931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).