(2S)-6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide

C38H79N7O2 — CID 173101884

IUPAC(2S)-6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide
SMILESCCCCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)[C@H](CCCCN)NC(=O)C(N)CCCN=C(N)N
InChIInChI=1S/C38H79N7O2/c1-3-5-7-9-11-13-15-16-18-20-22-26-33-45(32-25-21-19-17-14-12-10-8-6-4-2)37(47)35(29-23-24-30-39)44-36(46)34(40)28-27-31-43-38(41)42/h34-35H,3-33,39-40H2,1-2H3,(H,44,46)(H4,41,42,43)/t34?,35-/m0/s1
InChIKeyBIERAVXOQLIEHE-HTIIIDOHSA-N
MW666.10 g/mol
LogP7.43
Rot. Bonds35

About (2S)-6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide

(2S)-6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide (PubChem CID 173101884) has the molecular formula C38H79N7O2 and a molecular weight of 666.10 g/mol. Its IUPAC name is (2S)-6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide.

Molecular Properties

Compound Name(2S)-6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide
PubChem CID173101884
Molecular FormulaC38H79N7O2
Molecular Weight666.10 g/mol
Exact Mass665.63
IUPAC Name(2S)-6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide
SMILESCCCCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)[C@H](CCCCN)NC(=O)C(N)CCCN=C(N)N
InChIInChI=1S/C38H79N7O2/c1-3-5-7-9-11-13-15-16-18-20-22-26-33-45(32-25-21-19-17-14-12-10-8-6-4-2)37(47)35(29-23-24-30-39)44-36(46)34(40)28-27-31-43-38(41)42/h34-35H,3-33,39-40H2,1-2H3,(H,44,46)(H4,41,42,43)/t34?,35-/m0/s1
InChIKeyBIERAVXOQLIEHE-HTIIIDOHSA-N
XLogP7.43
TPSA165.85 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.10
LogP ≤ 57.43
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

(2S)-6-amino-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide
CID 142476227
2-amino-N-[2-amino-3-[dodecyl(hexadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide
CID 87104546
2-amino-N-[2-amino-3-[hexadecyl(octadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide
CID 123539871
2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18987096
2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 22245452
2-[[6-amino-2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 22718929
[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] (2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoate
CID 91169024
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]butanedioic acid
CID 3033953
2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
CID 145456579
2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18222586
2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 18241149
2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
CID 18302346

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide?
The IUPAC name of (2S)-6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide (CID 173101884) is (2S)-6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide.
What is the SMILES notation for (2S)-6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide?
The canonical SMILES for (2S)-6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide is CCCCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)[C@H](CCCCN)NC(=O)C(N)CCCN=C(N)N.
What is the InChIKey of (2S)-6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide?
The InChIKey is BIERAVXOQLIEHE-HTIIIDOHSA-N. The full InChI is InChI=1S/C38H79N7O2/c1-3-5-7-9-11-13-15-16-18-20-22-26-33-45(32-25-21-19-17-14-12-10-8-6-4-2)37(47)35(29-23-24-30-39)44-36(46)34(40)28-27-31-43-38(41)42/h34-35H,3-33,39-40H2,1-2H3,(H,44,46)(H4,41,42,43)/t34?,35-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide?
(2S)-6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide has a molecular weight of 666.10 g/mol, XLogP of 7.43, 35 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide is sourced from PubChem (CID 173101884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).