(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(2S)-3-methyl-1-[[(Z)-octadec-9-enoyl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

C34H61N5O5 — CID 6439083

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(2S)-3-methyl-1-[[(Z)-octadec-9-enoyl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C
InChIInChI=1S/C34H61N5O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(40)37-33(43)30(25(2)3)38-32(42)28-22-21-24-39(28)34(44)27(5)36-31(41)26(4)35/h13-14,25-28,30H,6-12,15-24,35H2,1-5H3,(H,36,41)(H,38,42)(H,37,40,43)/b14-13-/t26-,27-,28-,30-/m0/s1
InChIKeyJPYFZHKSMACEQL-CBEAGQJSSA-N
MW619.89 g/mol
LogP4.65
Rot. Bonds22

About (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(2S)-3-methyl-1-[[(Z)-octadec-9-enoyl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(2S)-3-methyl-1-[[(Z)-octadec-9-enoyl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 6439083) has the molecular formula C34H61N5O5 and a molecular weight of 619.89 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(2S)-3-methyl-1-[[(Z)-octadec-9-enoyl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(2S)-3-methyl-1-[[(Z)-octadec-9-enoyl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
PubChem CID6439083
Molecular FormulaC34H61N5O5
Molecular Weight619.89 g/mol
Exact Mass619.47
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(2S)-3-methyl-1-[[(Z)-octadec-9-enoyl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C
InChIInChI=1S/C34H61N5O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(40)37-33(43)30(25(2)3)38-32(42)28-22-21-24-39(28)34(44)27(5)36-31(41)26(4)35/h13-14,25-28,30H,6-12,15-24,35H2,1-5H3,(H,36,41)(H,38,42)(H,37,40,43)/b14-13-/t26-,27-,28-,30-/m0/s1
InChIKeyJPYFZHKSMACEQL-CBEAGQJSSA-N
XLogP4.65
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.89
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(2S)-3-methyl-1-[[(Z)-octadec-9-enoyl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(2S)-3-methyl-1-[[(Z)-octadec-9-enoyl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (CID 6439083) is (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(2S)-3-methyl-1-[[(Z)-octadec-9-enoyl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(2S)-3-methyl-1-[[(Z)-octadec-9-enoyl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(2S)-3-methyl-1-[[(Z)-octadec-9-enoyl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is CCCCCCCC/C=C\CCCCCCCC(=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(2S)-3-methyl-1-[[(Z)-octadec-9-enoyl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is JPYFZHKSMACEQL-CBEAGQJSSA-N. The full InChI is InChI=1S/C34H61N5O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(40)37-33(43)30(25(2)3)38-32(42)28-22-21-24-39(28)34(44)27(5)36-31(41)26(4)35/h13-14,25-28,30H,6-12,15-24,35H2,1-5H3,(H,36,41)(H,38,42)(H,37,40,43)/b14-13-/t26-,27-,28-,30-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(2S)-3-methyl-1-[[(Z)-octadec-9-enoyl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(2S)-3-methyl-1-[[(Z)-octadec-9-enoyl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 619.89 g/mol, XLogP of 4.65, 22 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(2S)-3-methyl-1-[[(Z)-octadec-9-enoyl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 6439083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).