(2S)-N-[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1-ethylpyrrolidine-2-carboxamide

C19H37N7O3 — CID 54378525

IUPAC(2S)-N-[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1-ethylpyrrolidine-2-carboxamide
SMILESCCN1CCC[C@H]1C(=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)CC(C)C
InChIInChI=1S/C19H37N7O3/c1-4-26-10-6-8-15(26)18(29)25-17(28)14(7-5-9-23-19(21)22)24-16(27)13(20)11-12(2)3/h12-15H,4-11,20H2,1-3H3,(H,24,27)(H4,21,22,23)(H,25,28,29)/t13-,14+,15+/m1/s1
InChIKeyUYGWFSPQOCYHQM-ILXRZTDVSA-N
MW411.55 g/mol
LogP-0.97
Rot. Bonds11

About (2S)-N-[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1-ethylpyrrolidine-2-carboxamide

(2S)-N-[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1-ethylpyrrolidine-2-carboxamide (PubChem CID 54378525) has the molecular formula C19H37N7O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is (2S)-N-[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1-ethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1-ethylpyrrolidine-2-carboxamide
PubChem CID54378525
Molecular FormulaC19H37N7O3
Molecular Weight411.55 g/mol
Exact Mass411.30
IUPAC Name(2S)-N-[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1-ethylpyrrolidine-2-carboxamide
SMILESCCN1CCC[C@H]1C(=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)CC(C)C
InChIInChI=1S/C19H37N7O3/c1-4-26-10-6-8-15(26)18(29)25-17(28)14(7-5-9-23-19(21)22)24-16(27)13(20)11-12(2)3/h12-15H,4-11,20H2,1-3H3,(H,24,27)(H4,21,22,23)(H,25,28,29)/t13-,14+,15+/m1/s1
InChIKeyUYGWFSPQOCYHQM-ILXRZTDVSA-N
XLogP-0.97
TPSA168.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 5-0.97
H-Bond Donors ≤ 55
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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Related Compounds

1-[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 133113209
(2S)-2-amino-N-[(2S)-1-[(2S)-2-(3-amino-3-oxopropanoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;dihydrochloride
CID 88604878
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 175831171
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 22703921
(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10649420
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
CID 18299960
1-[2-[[2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 69399782
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18301013
6-amino-2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
CID 18299968
2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 171340962
5-(diaminomethylideneamino)-2-[(1-propylpyrrolidine-2-carbonyl)amino]pentanoic acid
CID 23184420
2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 22704850

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1-ethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1-ethylpyrrolidine-2-carboxamide (CID 54378525) is (2S)-N-[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1-ethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1-ethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1-ethylpyrrolidine-2-carboxamide is CCN1CCC[C@H]1C(=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)CC(C)C.
What is the InChIKey of (2S)-N-[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1-ethylpyrrolidine-2-carboxamide?
The InChIKey is UYGWFSPQOCYHQM-ILXRZTDVSA-N. The full InChI is InChI=1S/C19H37N7O3/c1-4-26-10-6-8-15(26)18(29)25-17(28)14(7-5-9-23-19(21)22)24-16(27)13(20)11-12(2)3/h12-15H,4-11,20H2,1-3H3,(H,24,27)(H4,21,22,23)(H,25,28,29)/t13-,14+,15+/m1/s1.
What are the key properties of (2S)-N-[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1-ethylpyrrolidine-2-carboxamide?
(2S)-N-[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1-ethylpyrrolidine-2-carboxamide has a molecular weight of 411.55 g/mol, XLogP of -0.97, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 54378525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).