(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-4-carboxybutanoyl]-deuterioamino]acetyl]amino]pentanedioic acid

C52H93N5O14S — CID 139667927

IUPAC(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-4-carboxybutanoyl]-deuterioamino]acetyl]amino]pentanedioic acid
SMILES[2H]N(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)[C@@H](CCC(=O)O)NC(=O)C(CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)NC(=O)CN
InChIInChI=1S/C52H93N5O14S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-48(64)70-37-40(71-49(65)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-72-39-43(56-44(58)35-53)51(67)57-41(31-33-46(60)61)50(66)54-36-45(59)55-42(52(68)69)32-34-47(62)63/h40-43H,3-39,53H2,1-2H3,(H,54,66)(H,55,59)(H,56,58)(H,57,67)(H,60,61)(H,62,63)(H,68,69)/t40-,41-,42+,43?/m1/s1/i/hD
InChIKeyAZLWNCVBBHKYRC-MLBGPQGDSA-N
MW1045.41 g/mol
LogP7.48
Rot. Bonds50

About (2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-4-carboxybutanoyl]-deuterioamino]acetyl]amino]pentanedioic acid

(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-4-carboxybutanoyl]-deuterioamino]acetyl]amino]pentanedioic acid (PubChem CID 139667927) has the molecular formula C52H93N5O14S and a molecular weight of 1045.41 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-4-carboxybutanoyl]-deuterioamino]acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-4-carboxybutanoyl]-deuterioamino]acetyl]amino]pentanedioic acid
PubChem CID139667927
Molecular FormulaC52H93N5O14S
Molecular Weight1045.41 g/mol
Exact Mass1044.65
IUPAC Name(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-4-carboxybutanoyl]-deuterioamino]acetyl]amino]pentanedioic acid
SMILES[2H]N(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)[C@@H](CCC(=O)O)NC(=O)C(CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)NC(=O)CN
InChIInChI=1S/C52H93N5O14S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-48(64)70-37-40(71-49(65)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-72-39-43(56-44(58)35-53)51(67)57-41(31-33-46(60)61)50(66)54-36-45(59)55-42(52(68)69)32-34-47(62)63/h40-43H,3-39,53H2,1-2H3,(H,54,66)(H,55,59)(H,56,58)(H,57,67)(H,60,61)(H,62,63)(H,68,69)/t40-,41-,42+,43?/m1/s1/i/hD
InChIKeyAZLWNCVBBHKYRC-MLBGPQGDSA-N
XLogP7.48
TPSA306.92 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds50
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001045.41
LogP ≤ 57.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-4-carboxybutanoyl]-deuterioamino]acetyl]amino]pentanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[2-[[(2R)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-4-carboxybutanoyl]-deuterioamino]acetyl]amino]pentanedioic acid
CID 139667929
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-[(2R)-3-hexadecanoyloxy-2-hexanoyloxypropyl]sulfanylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 10056377
(2S)-2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanedioic acid
CID 10486302
(4R)-5-amino-4-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]butanoylamino]-5-oxopentanoic acid
CID 130294945
(2S)-3-[(2R)-2,3-di(decanoyloxy)propyl]sulfanyl-2-(octanoylamino)propanoic acid
CID 57112245
(2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 22826109
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175995693
2-[[2-[[(2R)-2-amino-2-[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoylamino]acetyl]amino]acetyl]amino]pentanedioic acid
CID 54021666
(2S)-6-amino-2-[[(2S)-3-[(2S)-2,6-diaminohexanoyl]oxy-2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoyl]amino]hexanoic acid
CID 87134441
(2R)-3-[(2R)-2,3-di(octadec-9-enoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 56633677
(2S)-3-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 88798870
2-acetamido-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid
CID 175343554

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-4-carboxybutanoyl]-deuterioamino]acetyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-4-carboxybutanoyl]-deuterioamino]acetyl]amino]pentanedioic acid (CID 139667927) is (2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-4-carboxybutanoyl]-deuterioamino]acetyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-4-carboxybutanoyl]-deuterioamino]acetyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-4-carboxybutanoyl]-deuterioamino]acetyl]amino]pentanedioic acid is [2H]N(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)[C@@H](CCC(=O)O)NC(=O)C(CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)NC(=O)CN.
What is the InChIKey of (2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-4-carboxybutanoyl]-deuterioamino]acetyl]amino]pentanedioic acid?
The InChIKey is AZLWNCVBBHKYRC-MLBGPQGDSA-N. The full InChI is InChI=1S/C52H93N5O14S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-48(64)70-37-40(71-49(65)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-72-39-43(56-44(58)35-53)51(67)57-41(31-33-46(60)61)50(66)54-36-45(59)55-42(52(68)69)32-34-47(62)63/h40-43H,3-39,53H2,1-2H3,(H,54,66)(H,55,59)(H,56,58)(H,57,67)(H,60,61)(H,62,63)(H,68,69)/t40-,41-,42+,43?/m1/s1/i/hD.
What are the key properties of (2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-4-carboxybutanoyl]-deuterioamino]acetyl]amino]pentanedioic acid?
(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-4-carboxybutanoyl]-deuterioamino]acetyl]amino]pentanedioic acid has a molecular weight of 1045.41 g/mol, XLogP of 7.48, 50 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-4-carboxybutanoyl]-deuterioamino]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 139667927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).