(2S)-2-[[(1S)-4-[[(2S)-1-[[(1R)-4-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid

C55H69N11O21S — CID 88884063

IUPAC(2S)-2-[[(1S)-4-[[(2S)-1-[[(1R)-4-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
SMILESN[C@@H](CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C55H69N11O21S/c56-32(46(74)62-39(25-45(72)73)50(78)64-40(28-88)54(85)86)26-58-47(75)36(22-29-10-4-1-5-11-29)63-49(77)38(24-31-14-8-3-9-15-31)60-43(69)27-57-41(67)19-16-33(51(79)80)61-48(76)37(23-30-12-6-2-7-13-30)59-42(68)20-17-34(52(81)82)65-55(87)66-35(53(83)84)18-21-44(70)71/h1-15,32-40,88H,16-28,56H2,(H,57,67)(H,58,75)(H,59,68)(H,60,69)(H,61,76)(H,62,74)(H,63,77)(H,64,78)(H,70,71)(H,72,73)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H2,65,66,87)/t32-,33+,34-,35-,36-,37-,38-,39-,40-/m0/s1
InChIKeyLXJPSWCATIOKQE-DZFNGFLOSA-N
MW1252.28 g/mol
LogP-3.61
Rot. Bonds39

About (2S)-2-[[(1S)-4-[[(2S)-1-[[(1R)-4-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-4-[[(2S)-1-[[(1R)-4-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid (PubChem CID 88884063) has the molecular formula C55H69N11O21S and a molecular weight of 1252.28 g/mol. Its IUPAC name is (2S)-2-[[(1S)-4-[[(2S)-1-[[(1R)-4-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-4-[[(2S)-1-[[(1R)-4-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
PubChem CID88884063
Molecular FormulaC55H69N11O21S
Molecular Weight1252.28 g/mol
Exact Mass1251.44
IUPAC Name(2S)-2-[[(1S)-4-[[(2S)-1-[[(1R)-4-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
SMILESN[C@@H](CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C55H69N11O21S/c56-32(46(74)62-39(25-45(72)73)50(78)64-40(28-88)54(85)86)26-58-47(75)36(22-29-10-4-1-5-11-29)63-49(77)38(24-31-14-8-3-9-15-31)60-43(69)27-57-41(67)19-16-33(51(79)80)61-48(76)37(23-30-12-6-2-7-13-30)59-42(68)20-17-34(52(81)82)65-55(87)66-35(53(83)84)18-21-44(70)71/h1-15,32-40,88H,16-28,56H2,(H,57,67)(H,58,75)(H,59,68)(H,60,69)(H,61,76)(H,62,74)(H,63,77)(H,64,78)(H,70,71)(H,72,73)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H2,65,66,87)/t32-,33+,34-,35-,36-,37-,38-,39-,40-/m0/s1
InChIKeyLXJPSWCATIOKQE-DZFNGFLOSA-N
XLogP-3.61
TPSA523.75 Ų
H-Bond Donors18
H-Bond Acceptors17
Rotatable Bonds39
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001252.28
LogP ≤ 5-3.61
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[(1S)-4-[[(2S)-1-[[(1R)-4-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-[[(1S)-13-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-1-carboxy-4,13-dioxotridecyl]carbamoylamino]pentanedioic acid
CID 159096350
2-[[4-[[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 90824849
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid
CID 175972451
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
CID 22697866
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 10234544
(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
(4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11513602
5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 22657369
4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[3-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18256554
4-[(1-carboxy-2-sulfanylethyl)amino]-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18482019
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18478629
4-amino-5-[[1-[[4-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697826

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-4-[[(2S)-1-[[(1R)-4-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-4-[[(2S)-1-[[(1R)-4-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid (CID 88884063) is (2S)-2-[[(1S)-4-[[(2S)-1-[[(1R)-4-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-4-[[(2S)-1-[[(1R)-4-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-4-[[(2S)-1-[[(1R)-4-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid is N[C@@H](CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-4-[[(2S)-1-[[(1R)-4-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?
The InChIKey is LXJPSWCATIOKQE-DZFNGFLOSA-N. The full InChI is InChI=1S/C55H69N11O21S/c56-32(46(74)62-39(25-45(72)73)50(78)64-40(28-88)54(85)86)26-58-47(75)36(22-29-10-4-1-5-11-29)63-49(77)38(24-31-14-8-3-9-15-31)60-43(69)27-57-41(67)19-16-33(51(79)80)61-48(76)37(23-30-12-6-2-7-13-30)59-42(68)20-17-34(52(81)82)65-55(87)66-35(53(83)84)18-21-44(70)71/h1-15,32-40,88H,16-28,56H2,(H,57,67)(H,58,75)(H,59,68)(H,60,69)(H,61,76)(H,62,74)(H,63,77)(H,64,78)(H,70,71)(H,72,73)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H2,65,66,87)/t32-,33+,34-,35-,36-,37-,38-,39-,40-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-4-[[(2S)-1-[[(1R)-4-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-4-[[(2S)-1-[[(1R)-4-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid has a molecular weight of 1252.28 g/mol, XLogP of -3.61, 39 rotatable bonds, 18 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-4-[[(2S)-1-[[(1R)-4-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 88884063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).