2-amino-N-[3-[2,5-dihydroxy-1-(3-methylhexan-3-yl)pyrrol-3-yl]propyl]-5-[[N'-methyl-N-(2-methylpentyl)carbamimidoyl]amino]pentanamide

C27H52N6O3 — CID 90934104

IUPAC2-amino-N-[3-[2,5-dihydroxy-1-(3-methylhexan-3-yl)pyrrol-3-yl]propyl]-5-[[N'-methyl-N-(2-methylpentyl)carbamimidoyl]amino]pentanamide
SMILESCCCC(C)CN/C(=N\C)NCCCC(N)C(=O)NCCCc1cc(O)n(C(C)(CC)CCC)c1O
InChIInChI=1S/C27H52N6O3/c1-7-12-20(4)19-32-26(29-6)31-17-11-14-22(28)24(35)30-16-10-13-21-18-23(34)33(25(21)36)27(5,9-3)15-8-2/h18,20,22,34,36H,7-17,19,28H2,1-6H3,(H,30,35)(H2,29,31,32)
InChIKeyHKQFWHFAUSUKSB-UHFFFAOYSA-N
MW508.75 g/mol
LogP3.58
Rot. Bonds17

About 2-amino-N-[3-[2,5-dihydroxy-1-(3-methylhexan-3-yl)pyrrol-3-yl]propyl]-5-[[N'-methyl-N-(2-methylpentyl)carbamimidoyl]amino]pentanamide

2-amino-N-[3-[2,5-dihydroxy-1-(3-methylhexan-3-yl)pyrrol-3-yl]propyl]-5-[[N'-methyl-N-(2-methylpentyl)carbamimidoyl]amino]pentanamide (PubChem CID 90934104) has the molecular formula C27H52N6O3 and a molecular weight of 508.75 g/mol. Its IUPAC name is 2-amino-N-[3-[2,5-dihydroxy-1-(3-methylhexan-3-yl)pyrrol-3-yl]propyl]-5-[[N'-methyl-N-(2-methylpentyl)carbamimidoyl]amino]pentanamide.

Molecular Properties

Compound Name2-amino-N-[3-[2,5-dihydroxy-1-(3-methylhexan-3-yl)pyrrol-3-yl]propyl]-5-[[N'-methyl-N-(2-methylpentyl)carbamimidoyl]amino]pentanamide
PubChem CID90934104
Molecular FormulaC27H52N6O3
Molecular Weight508.75 g/mol
Exact Mass508.41
IUPAC Name2-amino-N-[3-[2,5-dihydroxy-1-(3-methylhexan-3-yl)pyrrol-3-yl]propyl]-5-[[N'-methyl-N-(2-methylpentyl)carbamimidoyl]amino]pentanamide
SMILESCCCC(C)CN/C(=N\C)NCCCC(N)C(=O)NCCCc1cc(O)n(C(C)(CC)CCC)c1O
InChIInChI=1S/C27H52N6O3/c1-7-12-20(4)19-32-26(29-6)31-17-11-14-22(28)24(35)30-16-10-13-21-18-23(34)33(25(21)36)27(5,9-3)15-8-2/h18,20,22,34,36H,7-17,19,28H2,1-6H3,(H,30,35)(H2,29,31,32)
InChIKeyHKQFWHFAUSUKSB-UHFFFAOYSA-N
XLogP3.58
TPSA136.93 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.75
LogP ≤ 53.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
CID 54145732
[2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
CID 54145733
[2,5-Dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]methyl-[4-methyl-2-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
CID 54145734
5-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-N-(2-ethyl-3-methylbut-2-enyl)-3,3,5-trimethylhexanamide
CID 90984788

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[2,5-dihydroxy-1-(3-methylhexan-3-yl)pyrrol-3-yl]propyl]-5-[[N'-methyl-N-(2-methylpentyl)carbamimidoyl]amino]pentanamide?
The IUPAC name of 2-amino-N-[3-[2,5-dihydroxy-1-(3-methylhexan-3-yl)pyrrol-3-yl]propyl]-5-[[N'-methyl-N-(2-methylpentyl)carbamimidoyl]amino]pentanamide (CID 90934104) is 2-amino-N-[3-[2,5-dihydroxy-1-(3-methylhexan-3-yl)pyrrol-3-yl]propyl]-5-[[N'-methyl-N-(2-methylpentyl)carbamimidoyl]amino]pentanamide.
What is the SMILES notation for 2-amino-N-[3-[2,5-dihydroxy-1-(3-methylhexan-3-yl)pyrrol-3-yl]propyl]-5-[[N'-methyl-N-(2-methylpentyl)carbamimidoyl]amino]pentanamide?
The canonical SMILES for 2-amino-N-[3-[2,5-dihydroxy-1-(3-methylhexan-3-yl)pyrrol-3-yl]propyl]-5-[[N'-methyl-N-(2-methylpentyl)carbamimidoyl]amino]pentanamide is CCCC(C)CN/C(=N\C)NCCCC(N)C(=O)NCCCc1cc(O)n(C(C)(CC)CCC)c1O.
What is the InChIKey of 2-amino-N-[3-[2,5-dihydroxy-1-(3-methylhexan-3-yl)pyrrol-3-yl]propyl]-5-[[N'-methyl-N-(2-methylpentyl)carbamimidoyl]amino]pentanamide?
The InChIKey is HKQFWHFAUSUKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52N6O3/c1-7-12-20(4)19-32-26(29-6)31-17-11-14-22(28)24(35)30-16-10-13-21-18-23(34)33(25(21)36)27(5,9-3)15-8-2/h18,20,22,34,36H,7-17,19,28H2,1-6H3,(H,30,35)(H2,29,31,32).
What are the key properties of 2-amino-N-[3-[2,5-dihydroxy-1-(3-methylhexan-3-yl)pyrrol-3-yl]propyl]-5-[[N'-methyl-N-(2-methylpentyl)carbamimidoyl]amino]pentanamide?
2-amino-N-[3-[2,5-dihydroxy-1-(3-methylhexan-3-yl)pyrrol-3-yl]propyl]-5-[[N'-methyl-N-(2-methylpentyl)carbamimidoyl]amino]pentanamide has a molecular weight of 508.75 g/mol, XLogP of 3.58, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[2,5-dihydroxy-1-(3-methylhexan-3-yl)pyrrol-3-yl]propyl]-5-[[N'-methyl-N-(2-methylpentyl)carbamimidoyl]amino]pentanamide is sourced from PubChem (CID 90934104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).