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

C20H29N7O3S — CID 145265796

IUPACN-[5-(diaminomethylideneamino)-1-[2-(methanesulfinamido)ethylamino]-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide
SMILESCS(=O)NCCNC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(-c2ccccc2)[nH]1
InChIInChI=1S/C20H29N7O3S/c1-31(30)25-13-12-23-18(28)16(8-5-11-24-20(21)22)27-19(29)17-10-9-15(26-17)14-6-3-2-4-7-14/h2-4,6-7,9-10,16,25-26H,5,8,11-13H2,1H3,(H,23,28)(H,27,29)(H4,21,22,24)
InChIKeyWTKCPFAYVBEJRI-UHFFFAOYSA-N
MW447.57 g/mol
LogP-0.17
Rot. Bonds12

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

N-[5-(diaminomethylideneamino)-1-[2-(methanesulfinamido)ethylamino]-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide (PubChem CID 145265796) has the molecular formula C20H29N7O3S and a molecular weight of 447.57 g/mol. Its IUPAC name is N-[5-(diaminomethylideneamino)-1-[2-(methanesulfinamido)ethylamino]-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[5-(diaminomethylideneamino)-1-[2-(methanesulfinamido)ethylamino]-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide
PubChem CID145265796
Molecular FormulaC20H29N7O3S
Molecular Weight447.57 g/mol
Exact Mass447.21
IUPAC NameN-[5-(diaminomethylideneamino)-1-[2-(methanesulfinamido)ethylamino]-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide
SMILESCS(=O)NCCNC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(-c2ccccc2)[nH]1
InChIInChI=1S/C20H29N7O3S/c1-31(30)25-13-12-23-18(28)16(8-5-11-24-20(21)22)27-19(29)17-10-9-15(26-17)14-6-3-2-4-7-14/h2-4,6-7,9-10,16,25-26H,5,8,11-13H2,1H3,(H,23,28)(H,27,29)(H4,21,22,24)
InChIKeyWTKCPFAYVBEJRI-UHFFFAOYSA-N
XLogP-0.17
TPSA167.49 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.57
LogP ≤ 5-0.17
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-[(2R)-5-(diaminomethylideneamino)-1-(2-hydroxyethylamino)-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 97312317
N-[(2S)-5-(diaminomethylideneamino)-1-(2-hydroxyethylamino)-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 97312316
N-[2-[(R)-methylsulfinyl]ethyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 99774230
(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
(3S)-3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(benzylamino)-4-oxobutanoic acid
CID 10459122
(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
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
(2S)-5-(diaminomethylideneamino)-N-ethyl-2-(propanoylamino)pentanamide
CID 170521872

Frequently Asked Questions

What is the IUPAC name of N-[5-(diaminomethylideneamino)-1-[2-(methanesulfinamido)ethylamino]-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[5-(diaminomethylideneamino)-1-[2-(methanesulfinamido)ethylamino]-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide (CID 145265796) is N-[5-(diaminomethylideneamino)-1-[2-(methanesulfinamido)ethylamino]-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[5-(diaminomethylideneamino)-1-[2-(methanesulfinamido)ethylamino]-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[5-(diaminomethylideneamino)-1-[2-(methanesulfinamido)ethylamino]-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide is CS(=O)NCCNC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(-c2ccccc2)[nH]1.
What is the InChIKey of N-[5-(diaminomethylideneamino)-1-[2-(methanesulfinamido)ethylamino]-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide?
The InChIKey is WTKCPFAYVBEJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O3S/c1-31(30)25-13-12-23-18(28)16(8-5-11-24-20(21)22)27-19(29)17-10-9-15(26-17)14-6-3-2-4-7-14/h2-4,6-7,9-10,16,25-26H,5,8,11-13H2,1H3,(H,23,28)(H,27,29)(H4,21,22,24).
What are the key properties of N-[5-(diaminomethylideneamino)-1-[2-(methanesulfinamido)ethylamino]-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide?
N-[5-(diaminomethylideneamino)-1-[2-(methanesulfinamido)ethylamino]-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide has a molecular weight of 447.57 g/mol, XLogP of -0.17, 12 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diaminomethylideneamino)-1-[2-(methanesulfinamido)ethylamino]-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 145265796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).