N-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethoxy)-1H-indole-2-carboxamide

C31H36N6O4 — CID 54469316

IUPACN-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethoxy)-1H-indole-2-carboxamide
SMILESNC(=O)[C@@H](CCCN=C(N)N)N(CCc1ccc(O)cc1)C(=O)c1cc2cc(OCCc3ccccc3)ccc2[nH]1
InChIInChI=1S/C31H36N6O4/c32-29(39)28(7-4-16-35-31(33)34)37(17-14-22-8-10-24(38)11-9-22)30(40)27-20-23-19-25(12-13-26(23)36-27)41-18-15-21-5-2-1-3-6-21/h1-3,5-6,8-13,19-20,28,36,38H,4,7,14-18H2,(H2,32,39)(H4,33,34,35)/t28-/m1/s1
InChIKeyXHEGZXAGSRZCBG-MUUNZHRXSA-N
MW556.67 g/mol
LogP3.09
Rot. Bonds14

About N-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethoxy)-1H-indole-2-carboxamide

N-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethoxy)-1H-indole-2-carboxamide (PubChem CID 54469316) has the molecular formula C31H36N6O4 and a molecular weight of 556.67 g/mol. Its IUPAC name is N-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethoxy)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethoxy)-1H-indole-2-carboxamide
PubChem CID54469316
Molecular FormulaC31H36N6O4
Molecular Weight556.67 g/mol
Exact Mass556.28
IUPAC NameN-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethoxy)-1H-indole-2-carboxamide
SMILESNC(=O)[C@@H](CCCN=C(N)N)N(CCc1ccc(O)cc1)C(=O)c1cc2cc(OCCc3ccccc3)ccc2[nH]1
InChIInChI=1S/C31H36N6O4/c32-29(39)28(7-4-16-35-31(33)34)37(17-14-22-8-10-24(38)11-9-22)30(40)27-20-23-19-25(12-13-26(23)36-27)41-18-15-21-5-2-1-3-6-21/h1-3,5-6,8-13,19-20,28,36,38H,4,7,14-18H2,(H2,32,39)(H4,33,34,35)/t28-/m1/s1
InChIKeyXHEGZXAGSRZCBG-MUUNZHRXSA-N
XLogP3.09
TPSA173.05 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.67
LogP ≤ 53.09
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-[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethoxy)-1H-indole-2-carboxamide
CID 54565051
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-hydroxyphenyl)ethyl]amino]pentanamide
CID 57124452
bis(5-phenylmethoxy-1H-indol-2-yl)methanone
CID 11698527
(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(3-hydroxyphenyl)methyl]amino]pentanamide
CID 54233439
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 22856246
2-[[(2R)-5-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl-(naphthalene-2-carbonyl)amino]pentanoyl]amino]acetic acid
CID 54131793
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-methoxyphenyl)ethyl]amino]pentanamide
CID 57322976
(2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-(4-phenylbutanoylamino)pentanamide
CID 70277936
2-hydroxy-1-(5-phenylmethoxy-1H-indol-2-yl)ethanone
CID 172736590
4-(diaminomethylideneamino)-N-(2,2-diphenylethyl)-N-[2-(4-hydroxyphenyl)ethyl]butanamide
CID 10575302
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-(5-hydroxypentyl)amino]pentanamide
CID 54260788
(2R)-5-(diaminomethylideneamino)-2-[nitro(phenylmethoxycarbonyl)amino]pentanoic acid
CID 92977571

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethoxy)-1H-indole-2-carboxamide?
The IUPAC name of N-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethoxy)-1H-indole-2-carboxamide (CID 54469316) is N-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethoxy)-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethoxy)-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethoxy)-1H-indole-2-carboxamide is NC(=O)[C@@H](CCCN=C(N)N)N(CCc1ccc(O)cc1)C(=O)c1cc2cc(OCCc3ccccc3)ccc2[nH]1.
What is the InChIKey of N-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethoxy)-1H-indole-2-carboxamide?
The InChIKey is XHEGZXAGSRZCBG-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H36N6O4/c32-29(39)28(7-4-16-35-31(33)34)37(17-14-22-8-10-24(38)11-9-22)30(40)27-20-23-19-25(12-13-26(23)36-27)41-18-15-21-5-2-1-3-6-21/h1-3,5-6,8-13,19-20,28,36,38H,4,7,14-18H2,(H2,32,39)(H4,33,34,35)/t28-/m1/s1.
What are the key properties of N-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethoxy)-1H-indole-2-carboxamide?
N-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethoxy)-1H-indole-2-carboxamide has a molecular weight of 556.67 g/mol, XLogP of 3.09, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethoxy)-1H-indole-2-carboxamide is sourced from PubChem (CID 54469316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).