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

C29H49N7O6 — CID 70319961

IUPAC(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCN(C)C1=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C29H49N7O6/c1-9-13-30-24(39)20(37)17-31-23(38)19-12-10-16-36(19)25(40)22(29(5,6)7)33-26(41)32-21(28(2,3)4)18-35-15-11-14-34(8)27(35)42/h9,19,21-22H,1,10-18H2,2-8H3,(H,30,39)(H,31,38)(H2,32,33,41)/t19-,21+,22+/m0/s1
InChIKeyMDZVNRSXLXDRJY-KSEOMHKRSA-N
MW591.75 g/mol
LogP0.85
Rot. Bonds11

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

(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide (PubChem CID 70319961) has the molecular formula C29H49N7O6 and a molecular weight of 591.75 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide
PubChem CID70319961
Molecular FormulaC29H49N7O6
Molecular Weight591.75 g/mol
Exact Mass591.37
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCN(C)C1=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C29H49N7O6/c1-9-13-30-24(39)20(37)17-31-23(38)19-12-10-16-36(19)25(40)22(29(5,6)7)33-26(41)32-21(28(2,3)4)18-35-15-11-14-34(8)27(35)42/h9,19,21-22H,1,10-18H2,2-8H3,(H,30,39)(H,31,38)(H2,32,33,41)/t19-,21+,22+/m0/s1
InChIKeyMDZVNRSXLXDRJY-KSEOMHKRSA-N
XLogP0.85
TPSA160.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.75
LogP ≤ 50.85
H-Bond Donors ≤ 54
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-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide (CID 70319961) is (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCN(C)C1=O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide?
The InChIKey is MDZVNRSXLXDRJY-KSEOMHKRSA-N. The full InChI is InChI=1S/C29H49N7O6/c1-9-13-30-24(39)20(37)17-31-23(38)19-12-10-16-36(19)25(40)22(29(5,6)7)33-26(41)32-21(28(2,3)4)18-35-15-11-14-34(8)27(35)42/h9,19,21-22H,1,10-18H2,2-8H3,(H,30,39)(H,31,38)(H2,32,33,41)/t19-,21+,22+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide has a molecular weight of 591.75 g/mol, XLogP of 0.85, 11 rotatable bonds, 4 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-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70319961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).