(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

C59H99N5O15S — CID 139667929

About (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

(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 (PubChem CID 139667929) has the molecular formula C59H99N5O15S and a molecular weight of 1151.53 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 139667929
• Molecular Formula: C59H99N5O15S
• Molecular Weight: 1151.53 g/mol
• Exact Mass: 1150.69
• IUPAC Name: (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
• 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)[C@@H](N)Cc1ccc(O)cc1
• InChI: InChI=1S/C59H99N5O15S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-54(71)78-41-46(79-55(72)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)42-80-43-50(64-56(73)47(60)39-44-31-33-45(65)34-32-44)58(75)63-48(35-37-52(67)68)57(74)61-40-51(66)62-49(59(76)77)36-38-53(69)70/h31-34,46-50,65H,3-30,35-43,60H2,1-2H3,(H,61,74)(H,62,66)(H,63,75)(H,64,73)(H,67,68)(H,69,70)(H,76,77)/t46-,47+,48-,49+,50?/m1/s1/i/hD
• InChIKey: MZPMEQKPTBLPPY-QESPEQCRSA-N
• XLogP: 8.80
• TPSA: 327.15 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 52
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1151.53
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 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)[C@@H](N)Cc1ccc(O)cc1.

What is the InChIKey of (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?

The InChIKey is MZPMEQKPTBLPPY-QESPEQCRSA-N. The full InChI is InChI=1S/C59H99N5O15S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-54(71)78-41-46(79-55(72)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)42-80-43-50(64-56(73)47(60)39-44-31-33-45(65)34-32-44)58(75)63-48(35-37-52(67)68)57(74)61-40-51(66)62-49(59(76)77)36-38-53(69)70/h31-34,46-50,65H,3-30,35-43,60H2,1-2H3,(H,61,74)(H,62,66)(H,63,75)(H,64,73)(H,67,68)(H,69,70)(H,76,77)/t46-,47+,48-,49+,50?/m1/s1/i/hD.

What are the key properties of (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?

(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 has a molecular weight of 1151.53 g/mol, XLogP of 8.80, 52 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 139667929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).