6-[[(2S)-5-amino-1,5-dioxo-1-pyrrolidin-1-ylpentan-2-yl]amino]-N-[3-(diaminomethylideneamino)propyl]hexanamide

C19H37N7O3 — CID 54197449

IUPAC6-[[(2S)-5-amino-1,5-dioxo-1-pyrrolidin-1-ylpentan-2-yl]amino]-N-[3-(diaminomethylideneamino)propyl]hexanamide
SMILESNC(=O)CC[C@H](NCCCCCC(=O)NCCCN=C(N)N)C(=O)N1CCCC1
InChIInChI=1S/C19H37N7O3/c20-16(27)9-8-15(18(29)26-13-4-5-14-26)23-10-3-1-2-7-17(28)24-11-6-12-25-19(21)22/h15,23H,1-14H2,(H2,20,27)(H,24,28)(H4,21,22,25)/t15-/m0/s1
InChIKeyPMVQUPUPPDXVGC-HNNXBMFYSA-N
MW411.55 g/mol
LogP-0.83
Rot. Bonds15

About 6-[[(2S)-5-amino-1,5-dioxo-1-pyrrolidin-1-ylpentan-2-yl]amino]-N-[3-(diaminomethylideneamino)propyl]hexanamide

6-[[(2S)-5-amino-1,5-dioxo-1-pyrrolidin-1-ylpentan-2-yl]amino]-N-[3-(diaminomethylideneamino)propyl]hexanamide (PubChem CID 54197449) has the molecular formula C19H37N7O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is 6-[[(2S)-5-amino-1,5-dioxo-1-pyrrolidin-1-ylpentan-2-yl]amino]-N-[3-(diaminomethylideneamino)propyl]hexanamide.

Molecular Properties

Compound Name6-[[(2S)-5-amino-1,5-dioxo-1-pyrrolidin-1-ylpentan-2-yl]amino]-N-[3-(diaminomethylideneamino)propyl]hexanamide
PubChem CID54197449
Molecular FormulaC19H37N7O3
Molecular Weight411.55 g/mol
Exact Mass411.30
IUPAC Name6-[[(2S)-5-amino-1,5-dioxo-1-pyrrolidin-1-ylpentan-2-yl]amino]-N-[3-(diaminomethylideneamino)propyl]hexanamide
SMILESNC(=O)CC[C@H](NCCCCCC(=O)NCCCN=C(N)N)C(=O)N1CCCC1
InChIInChI=1S/C19H37N7O3/c20-16(27)9-8-15(18(29)26-13-4-5-14-26)23-10-3-1-2-7-17(28)24-11-6-12-25-19(21)22/h15,23H,1-14H2,(H2,20,27)(H,24,28)(H4,21,22,25)/t15-/m0/s1
InChIKeyPMVQUPUPPDXVGC-HNNXBMFYSA-N
XLogP-0.83
TPSA168.93 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 5-0.83
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

N-[6-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]tetradecanamide
CID 11283359
N-[5-(diaminomethylideneamino)pentyl]docosanamide
CID 135363931
4-[[7-[4-[6-amino-2-(3-carboxypropylamino)hexanoyl]piperazin-1-yl]-6-(3-carboxypropanoylamino)-7-oxoheptyl]amino]-4-oxobutanoic acid
CID 176682005
16-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]hexadecanoic acid
CID 91121577
N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide
CID 87306993
N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide;hydrochloride
CID 135364189
N-[(2S)-6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]docosanamide;hydrochloride
CID 135364280
N-[(2S)-5-(diaminomethylideneamino)-1-(octylamino)-1-oxopentan-2-yl]hexadecanamide
CID 135364119
N-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
CID 102585613
N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]icosanamide
CID 135363876
N-[6-[[(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]amino]-6-oxohexyl]hexadecanamide
CID 11239873
N-[3-[3-(diaminomethylideneamino)propylamino]propyl]nonanamide
CID 11266997

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-5-amino-1,5-dioxo-1-pyrrolidin-1-ylpentan-2-yl]amino]-N-[3-(diaminomethylideneamino)propyl]hexanamide?
The IUPAC name of 6-[[(2S)-5-amino-1,5-dioxo-1-pyrrolidin-1-ylpentan-2-yl]amino]-N-[3-(diaminomethylideneamino)propyl]hexanamide (CID 54197449) is 6-[[(2S)-5-amino-1,5-dioxo-1-pyrrolidin-1-ylpentan-2-yl]amino]-N-[3-(diaminomethylideneamino)propyl]hexanamide.
What is the SMILES notation for 6-[[(2S)-5-amino-1,5-dioxo-1-pyrrolidin-1-ylpentan-2-yl]amino]-N-[3-(diaminomethylideneamino)propyl]hexanamide?
The canonical SMILES for 6-[[(2S)-5-amino-1,5-dioxo-1-pyrrolidin-1-ylpentan-2-yl]amino]-N-[3-(diaminomethylideneamino)propyl]hexanamide is NC(=O)CC[C@H](NCCCCCC(=O)NCCCN=C(N)N)C(=O)N1CCCC1.
What is the InChIKey of 6-[[(2S)-5-amino-1,5-dioxo-1-pyrrolidin-1-ylpentan-2-yl]amino]-N-[3-(diaminomethylideneamino)propyl]hexanamide?
The InChIKey is PMVQUPUPPDXVGC-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H37N7O3/c20-16(27)9-8-15(18(29)26-13-4-5-14-26)23-10-3-1-2-7-17(28)24-11-6-12-25-19(21)22/h15,23H,1-14H2,(H2,20,27)(H,24,28)(H4,21,22,25)/t15-/m0/s1.
What are the key properties of 6-[[(2S)-5-amino-1,5-dioxo-1-pyrrolidin-1-ylpentan-2-yl]amino]-N-[3-(diaminomethylideneamino)propyl]hexanamide?
6-[[(2S)-5-amino-1,5-dioxo-1-pyrrolidin-1-ylpentan-2-yl]amino]-N-[3-(diaminomethylideneamino)propyl]hexanamide has a molecular weight of 411.55 g/mol, XLogP of -0.83, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-5-amino-1,5-dioxo-1-pyrrolidin-1-ylpentan-2-yl]amino]-N-[3-(diaminomethylideneamino)propyl]hexanamide is sourced from PubChem (CID 54197449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).