N-[(2R)-5-(diaminomethylideneamino)-1-(2-hydroxyethylamino)-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide

C19H26N6O3 — CID 97312317

IUPACN-[(2R)-5-(diaminomethylideneamino)-1-(2-hydroxyethylamino)-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide
SMILESNC(N)=NCCC[C@@H](NC(=O)c1ccc(-c2ccccc2)[nH]1)C(=O)NCCO
InChIInChI=1S/C19H26N6O3/c20-19(21)23-10-4-7-15(17(27)22-11-12-26)25-18(28)16-9-8-14(24-16)13-5-2-1-3-6-13/h1-3,5-6,8-9,15,24,26H,4,7,10-12H2,(H,22,27)(H,25,28)(H4,20,21,23)/t15-/m1/s1
InChIKeyICYVAINGGCXNEB-OAHLLOKOSA-N
MW386.46 g/mol
LogP-0.06
Rot. Bonds10

About N-[(2R)-5-(diaminomethylideneamino)-1-(2-hydroxyethylamino)-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide

N-[(2R)-5-(diaminomethylideneamino)-1-(2-hydroxyethylamino)-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide (PubChem CID 97312317) has the molecular formula C19H26N6O3 and a molecular weight of 386.46 g/mol. Its IUPAC name is N-[(2R)-5-(diaminomethylideneamino)-1-(2-hydroxyethylamino)-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-5-(diaminomethylideneamino)-1-(2-hydroxyethylamino)-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide
PubChem CID97312317
Molecular FormulaC19H26N6O3
Molecular Weight386.46 g/mol
Exact Mass386.21
IUPAC NameN-[(2R)-5-(diaminomethylideneamino)-1-(2-hydroxyethylamino)-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide
SMILESNC(N)=NCCC[C@@H](NC(=O)c1ccc(-c2ccccc2)[nH]1)C(=O)NCCO
InChIInChI=1S/C19H26N6O3/c20-19(21)23-10-4-7-15(17(27)22-11-12-26)25-18(28)16-9-8-14(24-16)13-5-2-1-3-6-13/h1-3,5-6,8-9,15,24,26H,4,7,10-12H2,(H,22,27)(H,25,28)(H4,20,21,23)/t15-/m1/s1
InChIKeyICYVAINGGCXNEB-OAHLLOKOSA-N
XLogP-0.06
TPSA158.62 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.46
LogP ≤ 5-0.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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-[(2S)-5-(diaminomethylideneamino)-1-(2-hydroxyethylamino)-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 97312316
N-[5-(diaminomethylideneamino)-1-[2-(methanesulfinamido)ethylamino]-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 145265796
(2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid
CID 67030984
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1H-indole-2-carboxamide chloride
CID 10163890
(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-N-(4-methylpentyl)pentanamide
CID 175614175
methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 133109165
2-[[(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]acetic acid
CID 54005681
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid
CID 11430337
N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrate;hydrochloride
CID 2724353
N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(2S,5S)-5-[4-[4-(diaminomethylideneamino)butanoylamino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-1-oxopentan-2-yl]benzamide
CID 11354224
(3S)-3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(benzylamino)-4-oxobutanoic acid
CID 10459122
(2S)-5-(diaminomethylideneamino)-N-ethyl-2-(propanoylamino)pentanamide
CID 170521872

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-5-(diaminomethylideneamino)-1-(2-hydroxyethylamino)-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(2R)-5-(diaminomethylideneamino)-1-(2-hydroxyethylamino)-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide (CID 97312317) is N-[(2R)-5-(diaminomethylideneamino)-1-(2-hydroxyethylamino)-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(2R)-5-(diaminomethylideneamino)-1-(2-hydroxyethylamino)-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(2R)-5-(diaminomethylideneamino)-1-(2-hydroxyethylamino)-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide is NC(N)=NCCC[C@@H](NC(=O)c1ccc(-c2ccccc2)[nH]1)C(=O)NCCO.
What is the InChIKey of N-[(2R)-5-(diaminomethylideneamino)-1-(2-hydroxyethylamino)-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide?
The InChIKey is ICYVAINGGCXNEB-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H26N6O3/c20-19(21)23-10-4-7-15(17(27)22-11-12-26)25-18(28)16-9-8-14(24-16)13-5-2-1-3-6-13/h1-3,5-6,8-9,15,24,26H,4,7,10-12H2,(H,22,27)(H,25,28)(H4,20,21,23)/t15-/m1/s1.
What are the key properties of N-[(2R)-5-(diaminomethylideneamino)-1-(2-hydroxyethylamino)-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide?
N-[(2R)-5-(diaminomethylideneamino)-1-(2-hydroxyethylamino)-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide has a molecular weight of 386.46 g/mol, XLogP of -0.06, 10 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-5-(diaminomethylideneamino)-1-(2-hydroxyethylamino)-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 97312317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).