(2S)-2-[3-[4-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]propyl]piperazin-1-yl]propylamino]-5-(diaminomethylideneamino)pentanamide

C22H48N12O2 — CID 137409092

IUPAC(2S)-2-[3-[4-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]propyl]piperazin-1-yl]propylamino]-5-(diaminomethylideneamino)pentanamide
SMILESNC(=O)[C@H](CCCN=C(N)N)NCCCN1CCN(CCCN[C@@H](CCCN=C(N)N)C(N)=O)CC1
InChIInChI=1S/C22H48N12O2/c23-19(35)17(5-1-7-31-21(25)26)29-9-3-11-33-13-15-34(16-14-33)12-4-10-30-18(20(24)36)6-2-8-32-22(27)28/h17-18,29-30H,1-16H2,(H2,23,35)(H2,24,36)(H4,25,26,31)(H4,27,28,32)/t17-,18-/m0/s1
InChIKeyVVHXXJNLHOKNIY-ROUUACIJSA-N
MW512.71 g/mol
LogP-3.62
Rot. Bonds20

About (2S)-2-[3-[4-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]propyl]piperazin-1-yl]propylamino]-5-(diaminomethylideneamino)pentanamide

(2S)-2-[3-[4-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]propyl]piperazin-1-yl]propylamino]-5-(diaminomethylideneamino)pentanamide (PubChem CID 137409092) has the molecular formula C22H48N12O2 and a molecular weight of 512.71 g/mol. Its IUPAC name is (2S)-2-[3-[4-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]propyl]piperazin-1-yl]propylamino]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name(2S)-2-[3-[4-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]propyl]piperazin-1-yl]propylamino]-5-(diaminomethylideneamino)pentanamide
PubChem CID137409092
Molecular FormulaC22H48N12O2
Molecular Weight512.71 g/mol
Exact Mass512.40
IUPAC Name(2S)-2-[3-[4-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]propyl]piperazin-1-yl]propylamino]-5-(diaminomethylideneamino)pentanamide
SMILESNC(=O)[C@H](CCCN=C(N)N)NCCCN1CCN(CCCN[C@@H](CCCN=C(N)N)C(N)=O)CC1
InChIInChI=1S/C22H48N12O2/c23-19(35)17(5-1-7-31-21(25)26)29-9-3-11-33-13-15-34(16-14-33)12-4-10-30-18(20(24)36)6-2-8-32-22(27)28/h17-18,29-30H,1-16H2,(H2,23,35)(H2,24,36)(H4,25,26,31)(H4,27,28,32)/t17-,18-/m0/s1
InChIKeyVVHXXJNLHOKNIY-ROUUACIJSA-N
XLogP-3.62
TPSA245.52 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.71
LogP ≤ 5-3.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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'}

Analyze (2S)-2-[3-[4-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]propyl]piperazin-1-yl]propylamino]-5-(diaminomethylideneamino)pentanamide with MolForge

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Related Compounds

5-(diaminomethylideneamino)-2-(methylamino)pentanamide
CID 58899050
(2S)-5-(diaminomethylideneamino)-2-(pentylamino)pentanoic acid
CID 87921702
5-(diaminomethylideneamino)-2-(hexylamino)pentanoic acid
CID 19382481
16-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]hexadecanoic acid
CID 91121577
2-[(4R)-4-(methylamino)-5-oxohexyl]guanidine
CID 59966003
ethane;2-[4-(methylamino)-5-oxohexyl]guanidine
CID 145328889
(2S)-5-(diaminomethylideneamino)-2-[5-(diaminomethylideneamino)pentanoylamino]pentanamide
CID 58616882
2-[3-(4-ethylpiperazin-1-yl)propyl]guanidine
CID 95441677
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
(2S)-5-(diaminomethylideneamino)-2-(hexadecylamino)pentanoic acid;phosphoric acid
CID 174589082
5-(diaminomethylideneamino)-2-(fluoromethylamino)pentanoic acid
CID 88629347
N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]dithiolane-4-carboxamide
CID 102104536

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[4-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]propyl]piperazin-1-yl]propylamino]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2S)-2-[3-[4-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]propyl]piperazin-1-yl]propylamino]-5-(diaminomethylideneamino)pentanamide (CID 137409092) is (2S)-2-[3-[4-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]propyl]piperazin-1-yl]propylamino]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2S)-2-[3-[4-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]propyl]piperazin-1-yl]propylamino]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2S)-2-[3-[4-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]propyl]piperazin-1-yl]propylamino]-5-(diaminomethylideneamino)pentanamide is NC(=O)[C@H](CCCN=C(N)N)NCCCN1CCN(CCCN[C@@H](CCCN=C(N)N)C(N)=O)CC1.
What is the InChIKey of (2S)-2-[3-[4-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]propyl]piperazin-1-yl]propylamino]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is VVHXXJNLHOKNIY-ROUUACIJSA-N. The full InChI is InChI=1S/C22H48N12O2/c23-19(35)17(5-1-7-31-21(25)26)29-9-3-11-33-13-15-34(16-14-33)12-4-10-30-18(20(24)36)6-2-8-32-22(27)28/h17-18,29-30H,1-16H2,(H2,23,35)(H2,24,36)(H4,25,26,31)(H4,27,28,32)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[3-[4-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]propyl]piperazin-1-yl]propylamino]-5-(diaminomethylideneamino)pentanamide?
(2S)-2-[3-[4-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]propyl]piperazin-1-yl]propylamino]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 512.71 g/mol, XLogP of -3.62, 20 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[4-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]propyl]piperazin-1-yl]propylamino]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 137409092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).