N-(6-amino-2-oxohexan-3-yl)-2-[[2-[1-(5-aminopentanoyl)pyrrolidin-2-yl]acetyl]amino]-5-oxohexanamide

C23H41N5O5 — CID 91395150

IUPACN-(6-amino-2-oxohexan-3-yl)-2-[[2-[1-(5-aminopentanoyl)pyrrolidin-2-yl]acetyl]amino]-5-oxohexanamide
SMILESCC(=O)CCC(NC(=O)CC1CCCN1C(=O)CCCCN)C(=O)NC(CCCN)C(C)=O
InChIInChI=1S/C23H41N5O5/c1-16(29)10-11-20(23(33)27-19(17(2)30)8-5-13-25)26-21(31)15-18-7-6-14-28(18)22(32)9-3-4-12-24/h18-20H,3-15,24-25H2,1-2H3,(H,26,31)(H,27,33)
InChIKeyBHLOBJOTQJTBAC-UHFFFAOYSA-N
MW467.61 g/mol
LogP0.16
Rot. Bonds16

About N-(6-amino-2-oxohexan-3-yl)-2-[[2-[1-(5-aminopentanoyl)pyrrolidin-2-yl]acetyl]amino]-5-oxohexanamide

N-(6-amino-2-oxohexan-3-yl)-2-[[2-[1-(5-aminopentanoyl)pyrrolidin-2-yl]acetyl]amino]-5-oxohexanamide (PubChem CID 91395150) has the molecular formula C23H41N5O5 and a molecular weight of 467.61 g/mol. Its IUPAC name is N-(6-amino-2-oxohexan-3-yl)-2-[[2-[1-(5-aminopentanoyl)pyrrolidin-2-yl]acetyl]amino]-5-oxohexanamide.

Molecular Properties

Compound NameN-(6-amino-2-oxohexan-3-yl)-2-[[2-[1-(5-aminopentanoyl)pyrrolidin-2-yl]acetyl]amino]-5-oxohexanamide
PubChem CID91395150
Molecular FormulaC23H41N5O5
Molecular Weight467.61 g/mol
Exact Mass467.31
IUPAC NameN-(6-amino-2-oxohexan-3-yl)-2-[[2-[1-(5-aminopentanoyl)pyrrolidin-2-yl]acetyl]amino]-5-oxohexanamide
SMILESCC(=O)CCC(NC(=O)CC1CCCN1C(=O)CCCCN)C(=O)NC(CCCN)C(C)=O
InChIInChI=1S/C23H41N5O5/c1-16(29)10-11-20(23(33)27-19(17(2)30)8-5-13-25)26-21(31)15-18-7-6-14-28(18)22(32)9-3-4-12-24/h18-20H,3-15,24-25H2,1-2H3,(H,26,31)(H,27,33)
InChIKeyBHLOBJOTQJTBAC-UHFFFAOYSA-N
XLogP0.16
TPSA164.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 50.16
H-Bond Donors ≤ 54
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 N-(6-amino-2-oxohexan-3-yl)-2-[[2-[1-(5-aminopentanoyl)pyrrolidin-2-yl]acetyl]amino]-5-oxohexanamide?
The IUPAC name of N-(6-amino-2-oxohexan-3-yl)-2-[[2-[1-(5-aminopentanoyl)pyrrolidin-2-yl]acetyl]amino]-5-oxohexanamide (CID 91395150) is N-(6-amino-2-oxohexan-3-yl)-2-[[2-[1-(5-aminopentanoyl)pyrrolidin-2-yl]acetyl]amino]-5-oxohexanamide.
What is the SMILES notation for N-(6-amino-2-oxohexan-3-yl)-2-[[2-[1-(5-aminopentanoyl)pyrrolidin-2-yl]acetyl]amino]-5-oxohexanamide?
The canonical SMILES for N-(6-amino-2-oxohexan-3-yl)-2-[[2-[1-(5-aminopentanoyl)pyrrolidin-2-yl]acetyl]amino]-5-oxohexanamide is CC(=O)CCC(NC(=O)CC1CCCN1C(=O)CCCCN)C(=O)NC(CCCN)C(C)=O.
What is the InChIKey of N-(6-amino-2-oxohexan-3-yl)-2-[[2-[1-(5-aminopentanoyl)pyrrolidin-2-yl]acetyl]amino]-5-oxohexanamide?
The InChIKey is BHLOBJOTQJTBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O5/c1-16(29)10-11-20(23(33)27-19(17(2)30)8-5-13-25)26-21(31)15-18-7-6-14-28(18)22(32)9-3-4-12-24/h18-20H,3-15,24-25H2,1-2H3,(H,26,31)(H,27,33).
What are the key properties of N-(6-amino-2-oxohexan-3-yl)-2-[[2-[1-(5-aminopentanoyl)pyrrolidin-2-yl]acetyl]amino]-5-oxohexanamide?
N-(6-amino-2-oxohexan-3-yl)-2-[[2-[1-(5-aminopentanoyl)pyrrolidin-2-yl]acetyl]amino]-5-oxohexanamide has a molecular weight of 467.61 g/mol, XLogP of 0.16, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-2-oxohexan-3-yl)-2-[[2-[1-(5-aminopentanoyl)pyrrolidin-2-yl]acetyl]amino]-5-oxohexanamide is sourced from PubChem (CID 91395150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).