(2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide

C32H56N6O7S — CID 143100768

IUPAC(2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide

SMILESCCCC(NC(=O)[C@@H]1[C@@H](C=C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCS1(=O)=O)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC

InChIInChI=1S/C32H56N6O7S/c1-11-13-22(25(39)28(41)33-10)34-27(40)24-21(18-20(2)3)14-16-38(24)29(42)26(32(7,8)9)36-30(43)35-23(31(4,5)6)19-37-15-12-17-46(37,44)45/h18,21-24,26H,11-17,19H2,1-10H3,(H,33,41)(H,34,40)(H2,35,36,43)/t21-,22?,23-,24+,26-/m1/s1

InChIKeyMNJIEWYKTQZUCE-IMRBISGCSA-N

MW668.90 g/mol

LogP1.93

Rot. Bonds12

About (2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide

(2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide (PubChem CID 143100768) has the molecular formula C32H56N6O7S and a molecular weight of 668.90 g/mol. Its IUPAC name is (2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide
PubChem CID	143100768
Molecular Formula	C32H56N6O7S
Molecular Weight	668.90 g/mol
Exact Mass	668.39
IUPAC Name	(2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide
SMILES	CCCC(NC(=O)[C@@H]1[C@@H](C=C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCS1(=O)=O)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC
InChI	InChI=1S/C32H56N6O7S/c1-11-13-22(25(39)28(41)33-10)34-27(40)24-21(18-20(2)3)14-16-38(24)29(42)26(32(7,8)9)36-30(43)35-23(31(4,5)6)19-37-15-12-17-46(37,44)45/h18,21-24,26H,11-17,19H2,1-10H3,(H,33,41)(H,34,40)(H2,35,36,43)/t21-,22?,23-,24+,26-/m1/s1
InChIKey	MNJIEWYKTQZUCE-IMRBISGCSA-N
XLogP	1.93
TPSA	174.09 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.90
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide (CID 143100768) is (2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide is CCCC(NC(=O)[C@@H]1[C@@H](C=C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCS1(=O)=O)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC.

What is the InChIKey of (2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide?

The InChIKey is MNJIEWYKTQZUCE-IMRBISGCSA-N. The full InChI is InChI=1S/C32H56N6O7S/c1-11-13-22(25(39)28(41)33-10)34-27(40)24-21(18-20(2)3)14-16-38(24)29(42)26(32(7,8)9)36-30(43)35-23(31(4,5)6)19-37-15-12-17-46(37,44)45/h18,21-24,26H,11-17,19H2,1-10H3,(H,33,41)(H,34,40)(H2,35,36,43)/t21-,22?,23-,24+,26-/m1/s1.

What are the key properties of (2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide?

(2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide has a molecular weight of 668.90 g/mol, XLogP of 1.93, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(methylamino)-1,2-dioxohexan-3-yl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143100768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).