(3S)-3-[[(2S)-1-[(2S)-2-[[2-chloro-3-(cyclopropylmethoxy)phenyl]methylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

About (3S)-3-[[(2S)-1-[(2S)-2-[[2-chloro-3-(cyclopropylmethoxy)phenyl]methylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-1-[(2S)-2-[[2-chloro-3-(cyclopropylmethoxy)phenyl]methylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 163529193) has the molecular formula C26H36ClN3O6 and a molecular weight of 522.04 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[(2S)-2-[[2-chloro-3-(cyclopropylmethoxy)phenyl]methylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name	(3S)-3-[[(2S)-1-[(2S)-2-[[2-chloro-3-(cyclopropylmethoxy)phenyl]methylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID	163529193
Molecular Formula	C26H36ClN3O6
Molecular Weight	522.04 g/mol
Exact Mass	521.23
IUPAC Name	(3S)-3-[[(2S)-1-[(2S)-2-[[2-chloro-3-(cyclopropylmethoxy)phenyl]methylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILES	CC(C)(C)[C@H](NCc1cccc(OCC2CC2)c1Cl)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O
InChI	InChI=1S/C26H36ClN3O6/c1-26(2,3)23(28-13-17-6-4-8-20(22(17)27)36-15-16-9-10-16)25(35)30-11-5-7-19(30)24(34)29-18(14-31)12-21(32)33/h4,6,8,14,16,18-19,23,28H,5,7,9-13,15H2,1-3H3,(H,29,34)(H,32,33)/t18-,19-,23+/m0/s1
InChIKey	DRLNPHZNRXQHAP-SFYKDHMMSA-N
XLogP	2.78
TPSA	125.04 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.04
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[[2-chloro-3-(cyclopropylmethoxy)phenyl]methylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[[2-chloro-3-(cyclopropylmethoxy)phenyl]methylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 163529193) is (3S)-3-[[(2S)-1-[(2S)-2-[[2-chloro-3-(cyclopropylmethoxy)phenyl]methylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-1-[(2S)-2-[[2-chloro-3-(cyclopropylmethoxy)phenyl]methylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-1-[(2S)-2-[[2-chloro-3-(cyclopropylmethoxy)phenyl]methylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is CC(C)(C)[C@H](NCc1cccc(OCC2CC2)c1Cl)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O.

What is the InChIKey of (3S)-3-[[(2S)-1-[(2S)-2-[[2-chloro-3-(cyclopropylmethoxy)phenyl]methylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The InChIKey is DRLNPHZNRXQHAP-SFYKDHMMSA-N. The full InChI is InChI=1S/C26H36ClN3O6/c1-26(2,3)23(28-13-17-6-4-8-20(22(17)27)36-15-16-9-10-16)25(35)30-11-5-7-19(30)24(34)29-18(14-31)12-21(32)33/h4,6,8,14,16,18-19,23,28H,5,7,9-13,15H2,1-3H3,(H,29,34)(H,32,33)/t18-,19-,23+/m0/s1.

What are the key properties of (3S)-3-[[(2S)-1-[(2S)-2-[[2-chloro-3-(cyclopropylmethoxy)phenyl]methylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-1-[(2S)-2-[[2-chloro-3-(cyclopropylmethoxy)phenyl]methylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 522.04 g/mol, XLogP of 2.78, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-1-[(2S)-2-[[2-chloro-3-(cyclopropylmethoxy)phenyl]methylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 163529193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).