2-amino-N-[2-amino-3-[dodecyl(hexadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide

C37H77N7O2 — CID 87104546

IUPAC2-amino-N-[2-amino-3-[dodecyl(hexadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)C(N)CNC(=O)C(N)CCCN=C(N)N
InChIInChI=1S/C37H77N7O2/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-31-44(30-25-23-21-19-14-12-10-8-6-4-2)36(46)34(39)32-43-35(45)33(38)28-27-29-42-37(40)41/h33-34H,3-32,38-39H2,1-2H3,(H,43,45)(H4,40,41,42)
InChIKeyIOELRTFXNHCFKF-UHFFFAOYSA-N
MW652.07 g/mol
LogP7.04
Rot. Bonds34

About 2-amino-N-[2-amino-3-[dodecyl(hexadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide

2-amino-N-[2-amino-3-[dodecyl(hexadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 87104546) has the molecular formula C37H77N7O2 and a molecular weight of 652.07 g/mol. Its IUPAC name is 2-amino-N-[2-amino-3-[dodecyl(hexadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name2-amino-N-[2-amino-3-[dodecyl(hexadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide
PubChem CID87104546
Molecular FormulaC37H77N7O2
Molecular Weight652.07 g/mol
Exact Mass651.61
IUPAC Name2-amino-N-[2-amino-3-[dodecyl(hexadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)C(N)CNC(=O)C(N)CCCN=C(N)N
InChIInChI=1S/C37H77N7O2/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-31-44(30-25-23-21-19-14-12-10-8-6-4-2)36(46)34(39)32-43-35(45)33(38)28-27-29-42-37(40)41/h33-34H,3-32,38-39H2,1-2H3,(H,43,45)(H4,40,41,42)
InChIKeyIOELRTFXNHCFKF-UHFFFAOYSA-N
XLogP7.04
TPSA165.85 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.07
LogP ≤ 57.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-amino-N-[2-amino-3-[hexadecyl(octadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide
CID 123539871
2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide trichloride
CID 160538070
2-amino-N-[2-amino-3-[dodecyl(tetradecyl)amino]-3-oxopropyl]-5-(1-aminoethylamino)pentanamide
CID 158323861
(2S)-2-amino-N-butyl-5-(diaminomethylideneamino)pentanamide
CID 22801050
(2S)-6-amino-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide
CID 142476227
(2S)-6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide
CID 173101884
2-amino-5-[[amino(nitramido)methylidene]amino]-N,N-diheptylpentanamide
CID 135364274
4-[[4-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]amino]propylamino]phenyl]diazenyl]-N,N-didodecylbenzamide
CID 101128113
(2S,5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide
CID 156756243
N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]icosanamide
CID 139764090
2-amino-6-[[2-amino-5-(1-aminoethylideneamino)pentyl]amino]-N-dodecyl-N-tetradecylhexanamide trichloride
CID 161021752
2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide;trihydrochloride
CID 173007460

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-amino-3-[dodecyl(hexadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of 2-amino-N-[2-amino-3-[dodecyl(hexadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide (CID 87104546) is 2-amino-N-[2-amino-3-[dodecyl(hexadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for 2-amino-N-[2-amino-3-[dodecyl(hexadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for 2-amino-N-[2-amino-3-[dodecyl(hexadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide is CCCCCCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)C(N)CNC(=O)C(N)CCCN=C(N)N.
What is the InChIKey of 2-amino-N-[2-amino-3-[dodecyl(hexadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is IOELRTFXNHCFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H77N7O2/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-31-44(30-25-23-21-19-14-12-10-8-6-4-2)36(46)34(39)32-43-35(45)33(38)28-27-29-42-37(40)41/h33-34H,3-32,38-39H2,1-2H3,(H,43,45)(H4,40,41,42).
What are the key properties of 2-amino-N-[2-amino-3-[dodecyl(hexadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide?
2-amino-N-[2-amino-3-[dodecyl(hexadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 652.07 g/mol, XLogP of 7.04, 34 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-amino-3-[dodecyl(hexadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 87104546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).