2-[[2-[5-chloro-N-methyl-2-(tetrazol-1-yl)anilino]acetyl]-(2-oxoethyl)amino]-N-(3-ethyl-4-formamidophenyl)-3-phenylpropanamide

C30H31ClN8O4 — CID 170061234

IUPAC2-[[2-[5-chloro-N-methyl-2-(tetrazol-1-yl)anilino]acetyl]-(2-oxoethyl)amino]-N-(3-ethyl-4-formamidophenyl)-3-phenylpropanamide
SMILESCCc1cc(NC(=O)C(Cc2ccccc2)N(CC=O)C(=O)CN(C)c2cc(Cl)ccc2-n2cnnn2)ccc1NC=O
InChIInChI=1S/C30H31ClN8O4/c1-3-22-16-24(10-11-25(22)32-20-41)34-30(43)28(15-21-7-5-4-6-8-21)38(13-14-40)29(42)18-37(2)27-17-23(31)9-12-26(27)39-19-33-35-36-39/h4-12,14,16-17,19-20,28H,3,13,15,18H2,1-2H3,(H,32,41)(H,34,43)
InChIKeyRHMVJSLAHUNWCS-UHFFFAOYSA-N
MW603.08 g/mol
LogP3.16
Rot. Bonds14

About 2-[[2-[5-chloro-N-methyl-2-(tetrazol-1-yl)anilino]acetyl]-(2-oxoethyl)amino]-N-(3-ethyl-4-formamidophenyl)-3-phenylpropanamide

2-[[2-[5-chloro-N-methyl-2-(tetrazol-1-yl)anilino]acetyl]-(2-oxoethyl)amino]-N-(3-ethyl-4-formamidophenyl)-3-phenylpropanamide (PubChem CID 170061234) has the molecular formula C30H31ClN8O4 and a molecular weight of 603.08 g/mol. Its IUPAC name is 2-[[2-[5-chloro-N-methyl-2-(tetrazol-1-yl)anilino]acetyl]-(2-oxoethyl)amino]-N-(3-ethyl-4-formamidophenyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[5-chloro-N-methyl-2-(tetrazol-1-yl)anilino]acetyl]-(2-oxoethyl)amino]-N-(3-ethyl-4-formamidophenyl)-3-phenylpropanamide
PubChem CID170061234
Molecular FormulaC30H31ClN8O4
Molecular Weight603.08 g/mol
Exact Mass602.22
IUPAC Name2-[[2-[5-chloro-N-methyl-2-(tetrazol-1-yl)anilino]acetyl]-(2-oxoethyl)amino]-N-(3-ethyl-4-formamidophenyl)-3-phenylpropanamide
SMILESCCc1cc(NC(=O)C(Cc2ccccc2)N(CC=O)C(=O)CN(C)c2cc(Cl)ccc2-n2cnnn2)ccc1NC=O
InChIInChI=1S/C30H31ClN8O4/c1-3-22-16-24(10-11-25(22)32-20-41)34-30(43)28(15-21-7-5-4-6-8-21)38(13-14-40)29(42)18-37(2)27-17-23(31)9-12-26(27)39-19-33-35-36-39/h4-12,14,16-17,19-20,28H,3,13,15,18H2,1-2H3,(H,32,41)(H,34,43)
InChIKeyRHMVJSLAHUNWCS-UHFFFAOYSA-N
XLogP3.16
TPSA142.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.08
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamic acid
CID 174598621
5-chloro-N-[(2S)-4-phenylbutan-2-yl]-2-(tetrazol-1-yl)benzamide
CID 39894608
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid
CID 25166809
N-[3-amino-4-(methyliminomethyl)phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanamide
CID 170057215
tert-butyl 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-phenylpropanoyl]amino]benzoate
CID 130202675
diethylaminomethyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoate
CID 25167020
methyl N-[3-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]-1H-isoindol-5-yl]carbamate
CID 157326379
2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[1-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide
CID 162758073
2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-phenyl-N-pyrazolo[1,5-a]pyridin-6-ylpropanamide
CID 169324043
N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
CID 59402204
2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-phenylpropanamide
CID 175282071
(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-3-phenylpropanamide
CID 59402128

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-chloro-N-methyl-2-(tetrazol-1-yl)anilino]acetyl]-(2-oxoethyl)amino]-N-(3-ethyl-4-formamidophenyl)-3-phenylpropanamide?
The IUPAC name of 2-[[2-[5-chloro-N-methyl-2-(tetrazol-1-yl)anilino]acetyl]-(2-oxoethyl)amino]-N-(3-ethyl-4-formamidophenyl)-3-phenylpropanamide (CID 170061234) is 2-[[2-[5-chloro-N-methyl-2-(tetrazol-1-yl)anilino]acetyl]-(2-oxoethyl)amino]-N-(3-ethyl-4-formamidophenyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[5-chloro-N-methyl-2-(tetrazol-1-yl)anilino]acetyl]-(2-oxoethyl)amino]-N-(3-ethyl-4-formamidophenyl)-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[5-chloro-N-methyl-2-(tetrazol-1-yl)anilino]acetyl]-(2-oxoethyl)amino]-N-(3-ethyl-4-formamidophenyl)-3-phenylpropanamide is CCc1cc(NC(=O)C(Cc2ccccc2)N(CC=O)C(=O)CN(C)c2cc(Cl)ccc2-n2cnnn2)ccc1NC=O.
What is the InChIKey of 2-[[2-[5-chloro-N-methyl-2-(tetrazol-1-yl)anilino]acetyl]-(2-oxoethyl)amino]-N-(3-ethyl-4-formamidophenyl)-3-phenylpropanamide?
The InChIKey is RHMVJSLAHUNWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN8O4/c1-3-22-16-24(10-11-25(22)32-20-41)34-30(43)28(15-21-7-5-4-6-8-21)38(13-14-40)29(42)18-37(2)27-17-23(31)9-12-26(27)39-19-33-35-36-39/h4-12,14,16-17,19-20,28H,3,13,15,18H2,1-2H3,(H,32,41)(H,34,43).
What are the key properties of 2-[[2-[5-chloro-N-methyl-2-(tetrazol-1-yl)anilino]acetyl]-(2-oxoethyl)amino]-N-(3-ethyl-4-formamidophenyl)-3-phenylpropanamide?
2-[[2-[5-chloro-N-methyl-2-(tetrazol-1-yl)anilino]acetyl]-(2-oxoethyl)amino]-N-(3-ethyl-4-formamidophenyl)-3-phenylpropanamide has a molecular weight of 603.08 g/mol, XLogP of 3.16, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-chloro-N-methyl-2-(tetrazol-1-yl)anilino]acetyl]-(2-oxoethyl)amino]-N-(3-ethyl-4-formamidophenyl)-3-phenylpropanamide is sourced from PubChem (CID 170061234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).