5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid

C19H29N5O5 — CID 134256760

IUPAC5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C19H29N5O5/c1-12(2)15(24-19(28)29-11-13-7-4-3-5-8-13)16(25)23-14(17(26)27)9-6-10-22-18(20)21/h3-5,7-8,12,14-15H,6,9-11H2,1-2H3,(H,23,25)(H,24,28)(H,26,27)(H4,20,21,22)/t14?,15-/m0/s1
InChIKeyUCVZWDZXBSLWNE-LOACHALJSA-N
MW407.47 g/mol
LogP0.56
Rot. Bonds11

About 5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid

5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid (PubChem CID 134256760) has the molecular formula C19H29N5O5 and a molecular weight of 407.47 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
PubChem CID134256760
Molecular FormulaC19H29N5O5
Molecular Weight407.47 g/mol
Exact Mass407.22
IUPAC Name5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C19H29N5O5/c1-12(2)15(24-19(28)29-11-13-7-4-3-5-8-13)16(25)23-14(17(26)27)9-6-10-22-18(20)21/h3-5,7-8,12,14-15H,6,9-11H2,1-2H3,(H,23,25)(H,24,28)(H,26,27)(H4,20,21,22)/t14?,15-/m0/s1
InChIKeyUCVZWDZXBSLWNE-LOACHALJSA-N
XLogP0.56
TPSA169.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 50.56
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

(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid
CID 25181327
(2S)-5-(diaminomethylideneamino)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoic acid
CID 7077354
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 126679453
(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]hexanoic acid
CID 10737503
(4S)-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 12944641
benzyl N-[1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46882063
(2S)-2-[[1-[[(2R)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 68552045
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 11578869
benzyl N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 25082488
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18260053
5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]pentanoic acid
CID 22657643
(4S)-5-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid
CID 175747976

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid?
The IUPAC name of 5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid (CID 134256760) is 5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid.
What is the SMILES notation for 5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid?
The canonical SMILES for 5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)O.
What is the InChIKey of 5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid?
The InChIKey is UCVZWDZXBSLWNE-LOACHALJSA-N. The full InChI is InChI=1S/C19H29N5O5/c1-12(2)15(24-19(28)29-11-13-7-4-3-5-8-13)16(25)23-14(17(26)27)9-6-10-22-18(20)21/h3-5,7-8,12,14-15H,6,9-11H2,1-2H3,(H,23,25)(H,24,28)(H,26,27)(H4,20,21,22)/t14?,15-/m0/s1.
What are the key properties of 5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid?
5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid has a molecular weight of 407.47 g/mol, XLogP of 0.56, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid is sourced from PubChem (CID 134256760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).