(3S)-4-[(2S)-2-[[(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanoylamino)butanoic acid

C26H44N6O6 — CID 102445463

IUPAC(3S)-4-[(2S)-2-[[(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanoylamino)butanoic acid
SMILES[H]/N=C(\N)N1CCC[C@@H](C[C@@H](C=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)C(CCC)CCC)C1
InChIInChI=1S/C26H44N6O6/c1-3-7-18(8-4-2)23(36)30-20(14-22(34)35)25(38)32-12-6-10-21(32)24(37)29-19(16-33)13-17-9-5-11-31(15-17)26(27)28/h16-21H,3-15H2,1-2H3,(H3,27,28)(H,29,37)(H,30,36)(H,34,35)/t17-,19-,20-,21-/m0/s1
InChIKeyMBAICMOVWQLXEG-VMXMFDLUSA-N
MW536.67 g/mol
LogP0.83
Rot. Bonds14

About (3S)-4-[(2S)-2-[[(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanoylamino)butanoic acid

(3S)-4-[(2S)-2-[[(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanoylamino)butanoic acid (PubChem CID 102445463) has the molecular formula C26H44N6O6 and a molecular weight of 536.67 g/mol. Its IUPAC name is (3S)-4-[(2S)-2-[[(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanoylamino)butanoic acid.

Molecular Properties

Compound Name(3S)-4-[(2S)-2-[[(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanoylamino)butanoic acid
PubChem CID102445463
Molecular FormulaC26H44N6O6
Molecular Weight536.67 g/mol
Exact Mass536.33
IUPAC Name(3S)-4-[(2S)-2-[[(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanoylamino)butanoic acid
SMILES[H]/N=C(\N)N1CCC[C@@H](C[C@@H](C=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)C(CCC)CCC)C1
InChIInChI=1S/C26H44N6O6/c1-3-7-18(8-4-2)23(36)30-20(14-22(34)35)25(38)32-12-6-10-21(32)24(37)29-19(16-33)13-17-9-5-11-31(15-17)26(27)28/h16-21H,3-15H2,1-2H3,(H3,27,28)(H,29,37)(H,30,36)(H,34,35)/t17-,19-,20-,21-/m0/s1
InChIKeyMBAICMOVWQLXEG-VMXMFDLUSA-N
XLogP0.83
TPSA185.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.67
LogP ≤ 50.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R)-1-[(2S)-2-[(1-carbamimidoylpiperidin-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
CID 59768308
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-cyclobutyl-3-oxopropan-2-yl)pyrrolidine-2-carboxamide
CID 143358839
2-[[(2R)-1-[(2S)-2-[(1-carbamimidoylpiperidin-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid
CID 89022836
2-[[1-[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 22653558
4-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653555
2-[[1-[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18478255
2-[[1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18247986
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-oxohexan-2-yl)pyrrolidine-2-carboxamide
CID 143356919
(3S)-3-[[(2S)-2-acetamidopropanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 101021357
3-(2-aminopropanoylamino)-4-[2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18234058
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 22703939
(2S)-N-[(2S)-6-amino-1-oxohexan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(5S)-8-(diaminomethylideneamino)-2-methyl-5-(2-methylbutanoylamino)-4-oxooctanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide
CID 165085829

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2S)-2-[[(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanoylamino)butanoic acid?
The IUPAC name of (3S)-4-[(2S)-2-[[(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanoylamino)butanoic acid (CID 102445463) is (3S)-4-[(2S)-2-[[(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanoylamino)butanoic acid.
What is the SMILES notation for (3S)-4-[(2S)-2-[[(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanoylamino)butanoic acid?
The canonical SMILES for (3S)-4-[(2S)-2-[[(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanoylamino)butanoic acid is [H]/N=C(\N)N1CCC[C@@H](C[C@@H](C=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)C(CCC)CCC)C1.
What is the InChIKey of (3S)-4-[(2S)-2-[[(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanoylamino)butanoic acid?
The InChIKey is MBAICMOVWQLXEG-VMXMFDLUSA-N. The full InChI is InChI=1S/C26H44N6O6/c1-3-7-18(8-4-2)23(36)30-20(14-22(34)35)25(38)32-12-6-10-21(32)24(37)29-19(16-33)13-17-9-5-11-31(15-17)26(27)28/h16-21H,3-15H2,1-2H3,(H3,27,28)(H,29,37)(H,30,36)(H,34,35)/t17-,19-,20-,21-/m0/s1.
What are the key properties of (3S)-4-[(2S)-2-[[(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanoylamino)butanoic acid?
(3S)-4-[(2S)-2-[[(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanoylamino)butanoic acid has a molecular weight of 536.67 g/mol, XLogP of 0.83, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2S)-2-[[(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanoylamino)butanoic acid is sourced from PubChem (CID 102445463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).