2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

C38H68N6O8 — CID 10212452

IUPAC2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)C(C)C)C(C)C
InChIInChI=1S/C38H68N6O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30(45)42-33(26(2)3)36(50)39-24-31(46)43-34(27(4)5)37(51)41-28(6)38(52)44-23-20-21-29(44)35(49)40-25-32(47)48/h26-29,33-34H,7-25H2,1-6H3,(H,39,50)(H,40,49)(H,41,51)(H,42,45)(H,43,46)(H,47,48)/t28-,29-,33-,34-/m0/s1
InChIKeyJFSQSDAOQLNSQI-DTBJPNGVSA-N
MW737.00 g/mol
LogP3.56
Rot. Bonds27

About 2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 10212452) has the molecular formula C38H68N6O8 and a molecular weight of 737.00 g/mol. Its IUPAC name is 2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
PubChem CID10212452
Molecular FormulaC38H68N6O8
Molecular Weight737.00 g/mol
Exact Mass736.51
IUPAC Name2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)C(C)C)C(C)C
InChIInChI=1S/C38H68N6O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30(45)42-33(26(2)3)36(50)39-24-31(46)43-34(27(4)5)37(51)41-28(6)38(52)44-23-20-21-29(44)35(49)40-25-32(47)48/h26-29,33-34H,7-25H2,1-6H3,(H,39,50)(H,40,49)(H,41,51)(H,42,45)(H,43,46)(H,47,48)/t28-,29-,33-,34-/m0/s1
InChIKeyJFSQSDAOQLNSQI-DTBJPNGVSA-N
XLogP3.56
TPSA203.11 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.00
LogP ≤ 53.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (CID 10212452) is 2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid is CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)C(C)C)C(C)C.
What is the InChIKey of 2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The InChIKey is JFSQSDAOQLNSQI-DTBJPNGVSA-N. The full InChI is InChI=1S/C38H68N6O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30(45)42-33(26(2)3)36(50)39-24-31(46)43-34(27(4)5)37(51)41-28(6)38(52)44-23-20-21-29(44)35(49)40-25-32(47)48/h26-29,33-34H,7-25H2,1-6H3,(H,39,50)(H,40,49)(H,41,51)(H,42,45)(H,43,46)(H,47,48)/t28-,29-,33-,34-/m0/s1.
What are the key properties of 2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid has a molecular weight of 737.00 g/mol, XLogP of 3.56, 27 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 10212452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).