(2S,3S)-N-[(3S)-1-(cyclopropylamino)-1-oxopentan-3-yl]-1-[(2S,3S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3-hydroxybutanoyl]-3-methylpyrrolidine-2-carboxamide

C32H54N6O7 — CID 143025102

IUPAC(2S,3S)-N-[(3S)-1-(cyclopropylamino)-1-oxopentan-3-yl]-1-[(2S,3S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3-hydroxybutanoyl]-3-methylpyrrolidine-2-carboxamide
SMILESCC[C@@H](CC(=O)NC1CC1)NC(=O)[C@@H]1[C@@H](C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)[C@H](C)O
InChIInChI=1S/C32H54N6O7/c1-9-20(14-23(40)33-21-10-11-21)34-28(43)27-18(2)12-13-37(27)29(44)26(19(3)39)36-30(45)35-22(31(4,5)6)17-38-24(41)15-32(7,8)16-25(38)42/h18-22,26-27,39H,9-17H2,1-8H3,(H,33,40)(H,34,43)(H2,35,36,45)/t18-,19-,20-,22+,26-,27-/m0/s1
InChIKeyZFFBZUPWVGLIHM-VGUPHYMYSA-N
MW634.82 g/mol
LogP1.43
Rot. Bonds12

About (2S,3S)-N-[(3S)-1-(cyclopropylamino)-1-oxopentan-3-yl]-1-[(2S,3S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3-hydroxybutanoyl]-3-methylpyrrolidine-2-carboxamide

(2S,3S)-N-[(3S)-1-(cyclopropylamino)-1-oxopentan-3-yl]-1-[(2S,3S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3-hydroxybutanoyl]-3-methylpyrrolidine-2-carboxamide (PubChem CID 143025102) has the molecular formula C32H54N6O7 and a molecular weight of 634.82 g/mol. Its IUPAC name is (2S,3S)-N-[(3S)-1-(cyclopropylamino)-1-oxopentan-3-yl]-1-[(2S,3S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3-hydroxybutanoyl]-3-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[(3S)-1-(cyclopropylamino)-1-oxopentan-3-yl]-1-[(2S,3S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3-hydroxybutanoyl]-3-methylpyrrolidine-2-carboxamide
PubChem CID143025102
Molecular FormulaC32H54N6O7
Molecular Weight634.82 g/mol
Exact Mass634.41
IUPAC Name(2S,3S)-N-[(3S)-1-(cyclopropylamino)-1-oxopentan-3-yl]-1-[(2S,3S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3-hydroxybutanoyl]-3-methylpyrrolidine-2-carboxamide
SMILESCC[C@@H](CC(=O)NC1CC1)NC(=O)[C@@H]1[C@@H](C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)[C@H](C)O
InChIInChI=1S/C32H54N6O7/c1-9-20(14-23(40)33-21-10-11-21)34-28(43)27-18(2)12-13-37(27)29(44)26(19(3)39)36-30(45)35-22(31(4,5)6)17-38-24(41)15-32(7,8)16-25(38)42/h18-22,26-27,39H,9-17H2,1-8H3,(H,33,40)(H,34,43)(H2,35,36,45)/t18-,19-,20-,22+,26-,27-/m0/s1
InChIKeyZFFBZUPWVGLIHM-VGUPHYMYSA-N
XLogP1.43
TPSA177.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.82
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3S)-N-[(3S)-1-(cyclopropylamino)-1-oxopentan-3-yl]-1-[(2S,3S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3-hydroxybutanoyl]-3-methylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(3S)-1-(cyclopropylamino)-1-oxopentan-3-yl]-1-[(2S,3S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3-hydroxybutanoyl]-3-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-N-[(3S)-1-(cyclopropylamino)-1-oxopentan-3-yl]-1-[(2S,3S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3-hydroxybutanoyl]-3-methylpyrrolidine-2-carboxamide (CID 143025102) is (2S,3S)-N-[(3S)-1-(cyclopropylamino)-1-oxopentan-3-yl]-1-[(2S,3S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3-hydroxybutanoyl]-3-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-[(3S)-1-(cyclopropylamino)-1-oxopentan-3-yl]-1-[(2S,3S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3-hydroxybutanoyl]-3-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-N-[(3S)-1-(cyclopropylamino)-1-oxopentan-3-yl]-1-[(2S,3S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3-hydroxybutanoyl]-3-methylpyrrolidine-2-carboxamide is CC[C@@H](CC(=O)NC1CC1)NC(=O)[C@@H]1[C@@H](C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)[C@H](C)O.
What is the InChIKey of (2S,3S)-N-[(3S)-1-(cyclopropylamino)-1-oxopentan-3-yl]-1-[(2S,3S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3-hydroxybutanoyl]-3-methylpyrrolidine-2-carboxamide?
The InChIKey is ZFFBZUPWVGLIHM-VGUPHYMYSA-N. The full InChI is InChI=1S/C32H54N6O7/c1-9-20(14-23(40)33-21-10-11-21)34-28(43)27-18(2)12-13-37(27)29(44)26(19(3)39)36-30(45)35-22(31(4,5)6)17-38-24(41)15-32(7,8)16-25(38)42/h18-22,26-27,39H,9-17H2,1-8H3,(H,33,40)(H,34,43)(H2,35,36,45)/t18-,19-,20-,22+,26-,27-/m0/s1.
What are the key properties of (2S,3S)-N-[(3S)-1-(cyclopropylamino)-1-oxopentan-3-yl]-1-[(2S,3S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3-hydroxybutanoyl]-3-methylpyrrolidine-2-carboxamide?
(2S,3S)-N-[(3S)-1-(cyclopropylamino)-1-oxopentan-3-yl]-1-[(2S,3S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3-hydroxybutanoyl]-3-methylpyrrolidine-2-carboxamide has a molecular weight of 634.82 g/mol, XLogP of 1.43, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(3S)-1-(cyclopropylamino)-1-oxopentan-3-yl]-1-[(2S,3S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3-hydroxybutanoyl]-3-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143025102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).