(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(piperidin-1-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide

C33H59N7O7S — CID 70317738

IUPAC(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(piperidin-1-ylsulfonyl)amino]butan-2-yl]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(=O)N[C@H](CN(C)S(=O)(=O)N1CCCCC1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C33H59N7O7S/c1-10-16-23(26(41)29(43)34-18-11-2)35-28(42)24-17-15-21-40(24)30(44)27(33(6,7)8)37-31(45)36-25(32(3,4)5)22-38(9)48(46,47)39-19-13-12-14-20-39/h11,23-25,27H,2,10,12-22H2,1,3-9H3,(H,34,43)(H,35,42)(H2,36,37,45)/t23?,24-,25+,27+/m0/s1
InChIKeyZPQUVSKAYQACPU-RXOXNOBJSA-N
MW697.94 g/mol
LogP1.92
Rot. Bonds15

About (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(piperidin-1-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(piperidin-1-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 70317738) has the molecular formula C33H59N7O7S and a molecular weight of 697.94 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(piperidin-1-ylsulfonyl)amino]butan-2-yl]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-[[(2S)-3,3-dimethyl-1-[methyl(piperidin-1-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
PubChem CID70317738
Molecular FormulaC33H59N7O7S
Molecular Weight697.94 g/mol
Exact Mass697.42
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(piperidin-1-ylsulfonyl)amino]butan-2-yl]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(=O)N[C@H](CN(C)S(=O)(=O)N1CCCCC1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C33H59N7O7S/c1-10-16-23(26(41)29(43)34-18-11-2)35-28(42)24-17-15-21-40(24)30(44)27(33(6,7)8)37-31(45)36-25(32(3,4)5)22-38(9)48(46,47)39-19-13-12-14-20-39/h11,23-25,27H,2,10,12-22H2,1,3-9H3,(H,34,43)(H,35,42)(H2,36,37,45)/t23?,24-,25+,27+/m0/s1
InChIKeyZPQUVSKAYQACPU-RXOXNOBJSA-N
XLogP1.92
TPSA177.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.94
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[methyl(piperidin-1-ylsulfonyl)amino]butan-2-yl]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-[[(2S)-3,3-dimethyl-1-[methyl(piperidin-1-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide (CID 70317738) is (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(piperidin-1-ylsulfonyl)amino]butan-2-yl]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-[[(2S)-3,3-dimethyl-1-[methyl(piperidin-1-ylsulfonyl)amino]butan-2-yl]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-[[(2S)-3,3-dimethyl-1-[methyl(piperidin-1-ylsulfonyl)amino]butan-2-yl]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(=O)N[C@H](CN(C)S(=O)(=O)N1CCCCC1)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(piperidin-1-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is ZPQUVSKAYQACPU-RXOXNOBJSA-N. The full InChI is InChI=1S/C33H59N7O7S/c1-10-16-23(26(41)29(43)34-18-11-2)35-28(42)24-17-15-21-40(24)30(44)27(33(6,7)8)37-31(45)36-25(32(3,4)5)22-38(9)48(46,47)39-19-13-12-14-20-39/h11,23-25,27H,2,10,12-22H2,1,3-9H3,(H,34,43)(H,35,42)(H2,36,37,45)/t23?,24-,25+,27+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(piperidin-1-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(piperidin-1-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 697.94 g/mol, XLogP of 1.92, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(piperidin-1-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70317738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).