(2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2R)-1-[[(1S)-2-[2-(acetamidocarbamoyloxy)ethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid

C37H52N8O18S2 — CID 155066219

IUPAC(2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2R)-1-[[(1S)-2-[2-(acetamidocarbamoyloxy)ethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
SMILESCC(=O)NNC(=O)OCCSSC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@@H](C)NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C37H52N8O18S2/c1-19(38-27(47)12-9-22(33(55)56)42-36(61)43-23(34(57)58)10-13-29(49)50)8-11-28(48)39-25(17-30(51)52)32(54)40-24(16-21-6-4-3-5-7-21)31(53)41-26(35(59)60)18-65-64-15-14-63-37(62)45-44-20(2)46/h3-7,19,22-26H,8-18H2,1-2H3,(H,38,47)(H,39,48)(H,40,54)(H,41,53)(H,44,46)(H,45,62)(H,49,50)(H,51,52)(H,55,56)(H,57,58)(H,59,60)(H2,42,43,61)/t19-,22+,23+,24-,25+,26-/m1/s1
InChIKeyVZQVHTPRDRBKEG-WQGSHWOTSA-N
MW960.99 g/mol
LogP-1.46
Rot. Bonds30

About (2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2R)-1-[[(1S)-2-[2-(acetamidocarbamoyloxy)ethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2R)-1-[[(1S)-2-[2-(acetamidocarbamoyloxy)ethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid (PubChem CID 155066219) has the molecular formula C37H52N8O18S2 and a molecular weight of 960.99 g/mol. Its IUPAC name is (2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2R)-1-[[(1S)-2-[2-(acetamidocarbamoyloxy)ethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2R)-1-[[(1S)-2-[2-(acetamidocarbamoyloxy)ethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
PubChem CID155066219
Molecular FormulaC37H52N8O18S2
Molecular Weight960.99 g/mol
Exact Mass960.28
IUPAC Name(2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2R)-1-[[(1S)-2-[2-(acetamidocarbamoyloxy)ethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
SMILESCC(=O)NNC(=O)OCCSSC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@@H](C)NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C37H52N8O18S2/c1-19(38-27(47)12-9-22(33(55)56)42-36(61)43-23(34(57)58)10-13-29(49)50)8-11-28(48)39-25(17-30(51)52)32(54)40-24(16-21-6-4-3-5-7-21)31(53)41-26(35(59)60)18-65-64-15-14-63-37(62)45-44-20(2)46/h3-7,19,22-26H,8-18H2,1-2H3,(H,38,47)(H,39,48)(H,40,54)(H,41,53)(H,44,46)(H,45,62)(H,49,50)(H,51,52)(H,55,56)(H,57,58)(H,59,60)(H2,42,43,61)/t19-,22+,23+,24-,25+,26-/m1/s1
InChIKeyVZQVHTPRDRBKEG-WQGSHWOTSA-N
XLogP-1.46
TPSA411.46 Ų
H-Bond Donors13
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.99
LogP ≤ 5-1.46
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2R)-1-[[(1S)-2-[2-(acetamidocarbamoyloxy)ethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 155138474
(2S)-2-[[(1S)-4-[[(1S)-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-acetyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid
CID 89304833
2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(2S)-3-carboxy-1-[[1-[[(1R)-1-carboxy-2-[2-[(2R)-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxycarbonyloxyethyldisulfanyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]carbamothioylamino]pentanedioic acid
CID 88900386
(2S)-2-[[(1S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 126702193
2-[[1-carboxy-5-[[4-[2-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-[2-(hydrazinylcarbamoyloxy)ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 123282275
(2R)-2-[(2-acetamido-3-phenylpropanoyl)amino]pentanedioic acid
CID 173435460
(2S)-2-[[3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]pentanedioic acid
CID 173435137
(2S)-2-[[(1S)-1-carboxy-4-[[8-[[(2S)-1-[[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 121462279
(2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2R)-1-(2-methoxyethyldisulfanyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 146184816
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18750352
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18746558
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 10304407

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2R)-1-[[(1S)-2-[2-(acetamidocarbamoyloxy)ethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2R)-1-[[(1S)-2-[2-(acetamidocarbamoyloxy)ethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid (CID 155066219) is (2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2R)-1-[[(1S)-2-[2-(acetamidocarbamoyloxy)ethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2R)-1-[[(1S)-2-[2-(acetamidocarbamoyloxy)ethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2R)-1-[[(1S)-2-[2-(acetamidocarbamoyloxy)ethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid is CC(=O)NNC(=O)OCCSSC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@@H](C)NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2R)-1-[[(1S)-2-[2-(acetamidocarbamoyloxy)ethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?
The InChIKey is VZQVHTPRDRBKEG-WQGSHWOTSA-N. The full InChI is InChI=1S/C37H52N8O18S2/c1-19(38-27(47)12-9-22(33(55)56)42-36(61)43-23(34(57)58)10-13-29(49)50)8-11-28(48)39-25(17-30(51)52)32(54)40-24(16-21-6-4-3-5-7-21)31(53)41-26(35(59)60)18-65-64-15-14-63-37(62)45-44-20(2)46/h3-7,19,22-26H,8-18H2,1-2H3,(H,38,47)(H,39,48)(H,40,54)(H,41,53)(H,44,46)(H,45,62)(H,49,50)(H,51,52)(H,55,56)(H,57,58)(H,59,60)(H2,42,43,61)/t19-,22+,23+,24-,25+,26-/m1/s1.
What are the key properties of (2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2R)-1-[[(1S)-2-[2-(acetamidocarbamoyloxy)ethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2R)-1-[[(1S)-2-[2-(acetamidocarbamoyloxy)ethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid has a molecular weight of 960.99 g/mol, XLogP of -1.46, 30 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2R)-1-[[(1S)-2-[2-(acetamidocarbamoyloxy)ethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 155066219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).