(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C33H59N5O7S — CID 70322502

IUPAC(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)C1CCN(C(=O)[C@@H](NC(=O)N[C@H](CS(=O)(=O)C(C)(C)C)C(C)(C)C)C(C)(C)C)[C@@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O
InChIInChI=1S/C33H59N5O7S/c1-30(2,3)20-15-16-38(23(20)27(41)35-21(17-19-13-14-19)24(39)26(34)40)28(42)25(32(7,8)9)37-29(43)36-22(31(4,5)6)18-46(44,45)33(10,11)12/h19-23,25H,13-18H2,1-12H3,(H2,34,40)(H,35,41)(H2,36,37,43)/t20?,21?,22-,23+,25-/m1/s1
InChIKeyZNJVCTYXTIBLNC-TVMKQDENSA-N
MW669.93 g/mol
LogP2.93
Rot. Bonds11

About (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 70322502) has the molecular formula C33H59N5O7S and a molecular weight of 669.93 g/mol. Its IUPAC name is (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID70322502
Molecular FormulaC33H59N5O7S
Molecular Weight669.93 g/mol
Exact Mass669.41
IUPAC Name(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)C1CCN(C(=O)[C@@H](NC(=O)N[C@H](CS(=O)(=O)C(C)(C)C)C(C)(C)C)C(C)(C)C)[C@@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O
InChIInChI=1S/C33H59N5O7S/c1-30(2,3)20-15-16-38(23(20)27(41)35-21(17-19-13-14-19)24(39)26(34)40)28(42)25(32(7,8)9)37-29(43)36-22(31(4,5)6)18-46(44,45)33(10,11)12/h19-23,25H,13-18H2,1-12H3,(H2,34,40)(H,35,41)(H2,36,37,43)/t20?,21?,22-,23+,25-/m1/s1
InChIKeyZNJVCTYXTIBLNC-TVMKQDENSA-N
XLogP2.93
TPSA184.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.93
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 70322502) is (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CC(C)(C)C1CCN(C(=O)[C@@H](NC(=O)N[C@H](CS(=O)(=O)C(C)(C)C)C(C)(C)C)C(C)(C)C)[C@@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O.
What is the InChIKey of (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is ZNJVCTYXTIBLNC-TVMKQDENSA-N. The full InChI is InChI=1S/C33H59N5O7S/c1-30(2,3)20-15-16-38(23(20)27(41)35-21(17-19-13-14-19)24(39)26(34)40)28(42)25(32(7,8)9)37-29(43)36-22(31(4,5)6)18-46(44,45)33(10,11)12/h19-23,25H,13-18H2,1-12H3,(H2,34,40)(H,35,41)(H2,36,37,43)/t20?,21?,22-,23+,25-/m1/s1.
What are the key properties of (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 669.93 g/mol, XLogP of 2.93, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70322502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).