N-[(2S)-1-[3-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide

C35H70N10O4 — CID 16727949

IUPACN-[(2S)-1-[3-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
SMILESCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCCCCC
InChIInChI=1S/C35H70N10O4/c1-3-5-7-9-11-13-15-22-30(46)44-28(20-17-24-42-34(36)37)32(48)40-26-19-27-41-33(49)29(21-18-25-43-35(38)39)45-31(47)23-16-14-12-10-8-6-4-2/h28-29H,3-27H2,1-2H3,(H,40,48)(H,41,49)(H,44,46)(H,45,47)(H4,36,37,42)(H4,38,39,43)/t28-,29-/m0/s1
InChIKeyVBDDEJMTEYABEY-VMPREFPWSA-N
MW695.01 g/mol
LogP2.97
Rot. Bonds32

About N-[(2S)-1-[3-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide

N-[(2S)-1-[3-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide (PubChem CID 16727949) has the molecular formula C35H70N10O4 and a molecular weight of 695.01 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
PubChem CID16727949
Molecular FormulaC35H70N10O4
Molecular Weight695.01 g/mol
Exact Mass694.56
IUPAC NameN-[(2S)-1-[3-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
SMILESCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCCCCC
InChIInChI=1S/C35H70N10O4/c1-3-5-7-9-11-13-15-22-30(46)44-28(20-17-24-42-34(36)37)32(48)40-26-19-27-41-33(49)29(21-18-25-43-35(38)39)45-31(47)23-16-14-12-10-8-6-4-2/h28-29H,3-27H2,1-2H3,(H,40,48)(H,41,49)(H,44,46)(H,45,47)(H4,36,37,42)(H4,38,39,43)/t28-,29-/m0/s1
InChIKeyVBDDEJMTEYABEY-VMPREFPWSA-N
XLogP2.97
TPSA245.20 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.01
LogP ≤ 52.97
H-Bond Donors ≤ 58
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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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide?
The IUPAC name of N-[(2S)-1-[3-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide (CID 16727949) is N-[(2S)-1-[3-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide.
What is the SMILES notation for N-[(2S)-1-[3-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide?
The canonical SMILES for N-[(2S)-1-[3-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide is CCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCCCCC.
What is the InChIKey of N-[(2S)-1-[3-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide?
The InChIKey is VBDDEJMTEYABEY-VMPREFPWSA-N. The full InChI is InChI=1S/C35H70N10O4/c1-3-5-7-9-11-13-15-22-30(46)44-28(20-17-24-42-34(36)37)32(48)40-26-19-27-41-33(49)29(21-18-25-43-35(38)39)45-31(47)23-16-14-12-10-8-6-4-2/h28-29H,3-27H2,1-2H3,(H,40,48)(H,41,49)(H,44,46)(H,45,47)(H4,36,37,42)(H4,38,39,43)/t28-,29-/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide?
N-[(2S)-1-[3-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide has a molecular weight of 695.01 g/mol, XLogP of 2.97, 32 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide is sourced from PubChem (CID 16727949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).