N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexadecanamide

C34H69N13O4 — CID 11297105

IUPACN-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C34H69N13O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-28(48)45-26(19-16-23-43-33(38)39)30(50)47-27(20-17-24-44-34(40)41)31(51)46-25(29(35)49)18-15-22-42-32(36)37/h25-27H,2-24H2,1H3,(H2,35,49)(H,45,48)(H,46,51)(H,47,50)(H4,36,37,42)(H4,38,39,43)(H4,40,41,44)/t25-,26-,27-/m0/s1
InChIKeyIGWWVPDULUOBJD-QKDODKLFSA-N
MW724.01 g/mol
LogP0.57
Rot. Bonds32

About N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexadecanamide

N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexadecanamide (PubChem CID 11297105) has the molecular formula C34H69N13O4 and a molecular weight of 724.01 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexadecanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexadecanamide
PubChem CID11297105
Molecular FormulaC34H69N13O4
Molecular Weight724.01 g/mol
Exact Mass723.56
IUPAC NameN-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C34H69N13O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-28(48)45-26(19-16-23-43-33(38)39)30(50)47-27(20-17-24-44-34(40)41)31(51)46-25(29(35)49)18-15-22-42-32(36)37/h25-27H,2-24H2,1H3,(H2,35,49)(H,45,48)(H,46,51)(H,47,50)(H4,36,37,42)(H4,38,39,43)(H4,40,41,44)/t25-,26-,27-/m0/s1
InChIKeyIGWWVPDULUOBJD-QKDODKLFSA-N
XLogP0.57
TPSA323.59 Ų
H-Bond Donors10
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.01
LogP ≤ 50.57
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexadecanamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexadecanamide (CID 11297105) is N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexadecanamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexadecanamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexadecanamide?
The InChIKey is IGWWVPDULUOBJD-QKDODKLFSA-N. The full InChI is InChI=1S/C34H69N13O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-28(48)45-26(19-16-23-43-33(38)39)30(50)47-27(20-17-24-44-34(40)41)31(51)46-25(29(35)49)18-15-22-42-32(36)37/h25-27H,2-24H2,1H3,(H2,35,49)(H,45,48)(H,46,51)(H,47,50)(H4,36,37,42)(H4,38,39,43)(H4,40,41,44)/t25-,26-,27-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexadecanamide?
N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexadecanamide has a molecular weight of 724.01 g/mol, XLogP of 0.57, 32 rotatable bonds, 10 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexadecanamide is sourced from PubChem (CID 11297105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).