4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]-N-octylbenzamide

C31H45N7O3 — CID 166634340

IUPAC4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]-N-octylbenzamide
SMILESCCCCCCCCNC(=O)c1ccc(NC(=O)[C@@H](N)CCCN=C(N)N)c(OCCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C31H45N7O3/c1-2-3-4-5-6-9-17-35-29(39)22-14-15-27(38-30(40)25(32)12-10-18-36-31(33)34)28(20-22)41-19-16-23-21-37-26-13-8-7-11-24(23)26/h7-8,11,13-15,20-21,25,37H,2-6,9-10,12,16-19,32H2,1H3,(H,35,39)(H,38,40)(H4,33,34,36)/t25-/m0/s1
InChIKeyYQSCRYMEHZONBK-VWLOTQADSA-N
MW563.75 g/mol
LogP4.20
Rot. Bonds18

About 4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]-N-octylbenzamide

4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]-N-octylbenzamide (PubChem CID 166634340) has the molecular formula C31H45N7O3 and a molecular weight of 563.75 g/mol. Its IUPAC name is 4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]-N-octylbenzamide.

Molecular Properties

Compound Name4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]-N-octylbenzamide
PubChem CID166634340
Molecular FormulaC31H45N7O3
Molecular Weight563.75 g/mol
Exact Mass563.36
IUPAC Name4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]-N-octylbenzamide
SMILESCCCCCCCCNC(=O)c1ccc(NC(=O)[C@@H](N)CCCN=C(N)N)c(OCCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C31H45N7O3/c1-2-3-4-5-6-9-17-35-29(39)22-14-15-27(38-30(40)25(32)12-10-18-36-31(33)34)28(20-22)41-19-16-23-21-37-26-13-8-7-11-24(23)26/h7-8,11,13-15,20-21,25,37H,2-6,9-10,12,16-19,32H2,1H3,(H,35,39)(H,38,40)(H4,33,34,36)/t25-/m0/s1
InChIKeyYQSCRYMEHZONBK-VWLOTQADSA-N
XLogP4.20
TPSA173.64 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.75
LogP ≤ 54.20
H-Bond Donors ≤ 56
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

(5-benzyloxy-1H-indol-2-yl)-[4-[3-(isopropylamino)-2-pyridyl]piperazin-1-yl]methanone
CID 453389
N-(4-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}phenyl)acetamide
CID 10126724
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-2,3-dihydro-1H-indol-2-one
CID 10237631
5-{5-[(S)-2-Amino-3-(1h-Indol-3-Yl)-Propoxyl]-Pyridin-3-Yl}-3-[1-(1h-Pyrrol-2-Yl)-Meth-(Z)-Ylidene]-1,3-Dihydro-Indol-2-One
CID 10310919
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-2,3-dihydro-1H-indole-2,3-dione
CID 23647542
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-methyl-2,3-dihydro-1H-indol-2-one
CID 23647551
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-ethyl-2,3-dihydro-1H-indol-2-one
CID 23647552
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-(propan-2-ylidene)-2,3-dihydro-1H-indol-2-one
CID 23647554
(3Z)-5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-[(5-methylfuran-2-yl)methylidene]-2,3-dihydro-1H-indol-2-one
CID 23647568
N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
CID 9959983
2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-1-[4-(4-aminomethyl-phenyl)-piperazin-1-yl]-ethanone
CID 10250834
6-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-1-[4-(4-amino-phenyl)-piperazin-1-yl]-hexan-1-one
CID 10321497

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]-N-octylbenzamide?
The IUPAC name of 4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]-N-octylbenzamide (CID 166634340) is 4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]-N-octylbenzamide.
What is the SMILES notation for 4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]-N-octylbenzamide?
The canonical SMILES for 4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]-N-octylbenzamide is CCCCCCCCNC(=O)c1ccc(NC(=O)[C@@H](N)CCCN=C(N)N)c(OCCc2c[nH]c3ccccc23)c1.
What is the InChIKey of 4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]-N-octylbenzamide?
The InChIKey is YQSCRYMEHZONBK-VWLOTQADSA-N. The full InChI is InChI=1S/C31H45N7O3/c1-2-3-4-5-6-9-17-35-29(39)22-14-15-27(38-30(40)25(32)12-10-18-36-31(33)34)28(20-22)41-19-16-23-21-37-26-13-8-7-11-24(23)26/h7-8,11,13-15,20-21,25,37H,2-6,9-10,12,16-19,32H2,1H3,(H,35,39)(H,38,40)(H4,33,34,36)/t25-/m0/s1.
What are the key properties of 4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]-N-octylbenzamide?
4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]-N-octylbenzamide has a molecular weight of 563.75 g/mol, XLogP of 4.20, 18 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]-N-octylbenzamide is sourced from PubChem (CID 166634340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).