propan-2-yl (2S)-2-[[(1S)-2-[(2S,3S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(dichloromethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate

About propan-2-yl (2S)-2-[[(1S)-2-[(2S,3S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(dichloromethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate

propan-2-yl (2S)-2-[[(1S)-2-[(2S,3S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(dichloromethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate (PubChem CID 143102500) has the molecular formula C32H51Cl2N5O7 and a molecular weight of 688.69 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(1S)-2-[(2S,3S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(dichloromethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Name	propan-2-yl (2S)-2-[[(1S)-2-[(2S,3S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(dichloromethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate
PubChem CID	143102500
Molecular Formula	C32H51Cl2N5O7
Molecular Weight	688.69 g/mol
Exact Mass	687.32
IUPAC Name	propan-2-yl (2S)-2-[[(1S)-2-[(2S,3S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(dichloromethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate
SMILES	CC(C)OC(=O)[C@@H](NC(=O)N[C@H](C(=O)N1CC[C@H](C(Cl)Cl)[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C1CCCCC1)C(C)(C)C
InChI	InChI=1S/C32H51Cl2N5O7/c1-17(2)46-30(44)25(32(3,4)5)38-31(45)37-22(19-12-7-6-8-13-19)29(43)39-15-14-20(26(33)34)23(39)28(42)36-21(24(40)27(35)41)16-18-10-9-11-18/h17-23,25-26H,6-16H2,1-5H3,(H2,35,41)(H,36,42)(H2,37,38,45)/t20-,21?,22-,23-,25+/m0/s1
InChIKey	UTEZPPSGOCCVFC-IBWWWXFVSA-N
XLogP	3.35
TPSA	177.00 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	13
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.69
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(1S)-2-[(2S,3S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(dichloromethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate?

The IUPAC name of propan-2-yl (2S)-2-[[(1S)-2-[(2S,3S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(dichloromethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate (CID 143102500) is propan-2-yl (2S)-2-[[(1S)-2-[(2S,3S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(dichloromethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[(1S)-2-[(2S,3S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(dichloromethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[(1S)-2-[(2S,3S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(dichloromethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate is CC(C)OC(=O)[C@@H](NC(=O)N[C@H](C(=O)N1CC[C@H](C(Cl)Cl)[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C1CCCCC1)C(C)(C)C.

What is the InChIKey of propan-2-yl (2S)-2-[[(1S)-2-[(2S,3S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(dichloromethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate?

The InChIKey is UTEZPPSGOCCVFC-IBWWWXFVSA-N. The full InChI is InChI=1S/C32H51Cl2N5O7/c1-17(2)46-30(44)25(32(3,4)5)38-31(45)37-22(19-12-7-6-8-13-19)29(43)39-15-14-20(26(33)34)23(39)28(42)36-21(24(40)27(35)41)16-18-10-9-11-18/h17-23,25-26H,6-16H2,1-5H3,(H2,35,41)(H,36,42)(H2,37,38,45)/t20-,21?,22-,23-,25+/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[(1S)-2-[(2S,3S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(dichloromethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate?

propan-2-yl (2S)-2-[[(1S)-2-[(2S,3S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(dichloromethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate has a molecular weight of 688.69 g/mol, XLogP of 3.35, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[(1S)-2-[(2S,3S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(dichloromethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate is sourced from PubChem (CID 143102500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).