(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(3E)-3-(carboxymethylidene)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-4-yl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C26H33ClN4O10S2 — CID 118753130

IUPAC(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(3E)-3-(carboxymethylidene)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-4-yl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCC(SSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)/C(=C/C(=O)O)C1
InChIInChI=1S/C26H33ClN4O10S2/c1-41-26(40)23(15-4-2-3-5-16(15)27)31-9-8-19(14(12-31)10-21(33)34)43-42-13-18(24(37)29-11-22(35)36)30-20(32)7-6-17(28)25(38)39/h2-5,10,17-19,23H,6-9,11-13,28H2,1H3,(H,29,37)(H,30,32)(H,33,34)(H,35,36)(H,38,39)/b14-10+/t17-,18-,19?,23-/m0/s1
InChIKeyAYFUAVJLSJTJIU-SJGNYLTRSA-N
MW661.15 g/mol
LogP0.90
Rot. Bonds16

About (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(3E)-3-(carboxymethylidene)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-4-yl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(3E)-3-(carboxymethylidene)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-4-yl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 118753130) has the molecular formula C26H33ClN4O10S2 and a molecular weight of 661.15 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(3E)-3-(carboxymethylidene)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-4-yl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(3E)-3-(carboxymethylidene)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-4-yl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID118753130
Molecular FormulaC26H33ClN4O10S2
Molecular Weight661.15 g/mol
Exact Mass660.13
IUPAC Name(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(3E)-3-(carboxymethylidene)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-4-yl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCC(SSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)/C(=C/C(=O)O)C1
InChIInChI=1S/C26H33ClN4O10S2/c1-41-26(40)23(15-4-2-3-5-16(15)27)31-9-8-19(14(12-31)10-21(33)34)43-42-13-18(24(37)29-11-22(35)36)30-20(32)7-6-17(28)25(38)39/h2-5,10,17-19,23H,6-9,11-13,28H2,1H3,(H,29,37)(H,30,32)(H,33,34)(H,35,36)(H,38,39)/b14-10+/t17-,18-,19?,23-/m0/s1
InChIKeyAYFUAVJLSJTJIU-SJGNYLTRSA-N
XLogP0.90
TPSA225.66 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500661.15
LogP ≤ 50.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(3E)-3-(carboxymethylidene)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-4-yl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(3E)-3-(carboxymethylidene)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-4-yl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(3E)-3-(carboxymethylidene)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-4-yl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 118753130) is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(3E)-3-(carboxymethylidene)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-4-yl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(3E)-3-(carboxymethylidene)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-4-yl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(3E)-3-(carboxymethylidene)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-4-yl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is COC(=O)[C@H](c1ccccc1Cl)N1CCC(SSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)/C(=C/C(=O)O)C1.
What is the InChIKey of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(3E)-3-(carboxymethylidene)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-4-yl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is AYFUAVJLSJTJIU-SJGNYLTRSA-N. The full InChI is InChI=1S/C26H33ClN4O10S2/c1-41-26(40)23(15-4-2-3-5-16(15)27)31-9-8-19(14(12-31)10-21(33)34)43-42-13-18(24(37)29-11-22(35)36)30-20(32)7-6-17(28)25(38)39/h2-5,10,17-19,23H,6-9,11-13,28H2,1H3,(H,29,37)(H,30,32)(H,33,34)(H,35,36)(H,38,39)/b14-10+/t17-,18-,19?,23-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(3E)-3-(carboxymethylidene)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-4-yl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(3E)-3-(carboxymethylidene)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-4-yl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 661.15 g/mol, XLogP of 0.90, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(3E)-3-(carboxymethylidene)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-4-yl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 118753130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).