(3S)-4-[(3R)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid

C34H43ClN4O6 — CID 146584162

IUPAC(3S)-4-[(3R)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid
SMILESC[C@H](N)C(=O)N1[C@H](C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)[C@@H](CC(=O)O)[C@@H]3CCc4ccccc43)C2)COC1(C)C
InChIInChI=1S/C34H43ClN4O6/c1-21(36)31(43)39-28(19-45-33(39,2)3)30(42)37-34(18-22-9-12-24(35)13-10-22)15-6-16-38(20-34)32(44)27(17-29(40)41)26-14-11-23-7-4-5-8-25(23)26/h4-5,7-10,12-13,21,26-28H,6,11,14-20,36H2,1-3H3,(H,37,42)(H,40,41)/t21-,26+,27-,28-,34+/m0/s1
InChIKeyLGVUJRZWLQGTBA-ZQJHCCRGSA-N
MW639.19 g/mol
LogP3.49
Rot. Bonds9

About (3S)-4-[(3R)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid

(3S)-4-[(3R)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid (PubChem CID 146584162) has the molecular formula C34H43ClN4O6 and a molecular weight of 639.19 g/mol. Its IUPAC name is (3S)-4-[(3R)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[(3R)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid
PubChem CID146584162
Molecular FormulaC34H43ClN4O6
Molecular Weight639.19 g/mol
Exact Mass638.29
IUPAC Name(3S)-4-[(3R)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid
SMILESC[C@H](N)C(=O)N1[C@H](C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)[C@@H](CC(=O)O)[C@@H]3CCc4ccccc43)C2)COC1(C)C
InChIInChI=1S/C34H43ClN4O6/c1-21(36)31(43)39-28(19-45-33(39,2)3)30(42)37-34(18-22-9-12-24(35)13-10-22)15-6-16-38(20-34)32(44)27(17-29(40)41)26-14-11-23-7-4-5-8-25(23)26/h4-5,7-10,12-13,21,26-28H,6,11,14-20,36H2,1-3H3,(H,37,42)(H,40,41)/t21-,26+,27-,28-,34+/m0/s1
InChIKeyLGVUJRZWLQGTBA-ZQJHCCRGSA-N
XLogP3.49
TPSA142.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.19
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-4-[(3R)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(3R)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[(3R)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid (CID 146584162) is (3S)-4-[(3R)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[(3R)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[(3R)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid is C[C@H](N)C(=O)N1[C@H](C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)[C@@H](CC(=O)O)[C@@H]3CCc4ccccc43)C2)COC1(C)C.
What is the InChIKey of (3S)-4-[(3R)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid?
The InChIKey is LGVUJRZWLQGTBA-ZQJHCCRGSA-N. The full InChI is InChI=1S/C34H43ClN4O6/c1-21(36)31(43)39-28(19-45-33(39,2)3)30(42)37-34(18-22-9-12-24(35)13-10-22)15-6-16-38(20-34)32(44)27(17-29(40)41)26-14-11-23-7-4-5-8-25(23)26/h4-5,7-10,12-13,21,26-28H,6,11,14-20,36H2,1-3H3,(H,37,42)(H,40,41)/t21-,26+,27-,28-,34+/m0/s1.
What are the key properties of (3S)-4-[(3R)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid?
(3S)-4-[(3R)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid has a molecular weight of 639.19 g/mol, XLogP of 3.49, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(3R)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 146584162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).