N-(3-bromophenyl)-N'-[2-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]heptanediamide

C25H34BrN5O3 — CID 91971301

IUPACN-(3-bromophenyl)-N'-[2-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]heptanediamide
SMILESNCCCC[C@H](N)C(=O)Nc1ccccc1NC(=O)CCCCCC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C25H34BrN5O3/c26-18-9-8-10-19(17-18)29-23(32)14-2-1-3-15-24(33)30-21-12-4-5-13-22(21)31-25(34)20(28)11-6-7-16-27/h4-5,8-10,12-13,17,20H,1-3,6-7,11,14-16,27-28H2,(H,29,32)(H,30,33)(H,31,34)/t20-/m0/s1
InChIKeyWTPYVNDDNJVYFX-FQEVSTJZSA-N
MW532.48 g/mol
LogP4.37
Rot. Bonds14

About N-(3-bromophenyl)-N'-[2-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]heptanediamide

N-(3-bromophenyl)-N'-[2-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]heptanediamide (PubChem CID 91971301) has the molecular formula C25H34BrN5O3 and a molecular weight of 532.48 g/mol. Its IUPAC name is N-(3-bromophenyl)-N'-[2-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]heptanediamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-N'-[2-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]heptanediamide
PubChem CID91971301
Molecular FormulaC25H34BrN5O3
Molecular Weight532.48 g/mol
Exact Mass531.18
IUPAC NameN-(3-bromophenyl)-N'-[2-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]heptanediamide
SMILESNCCCC[C@H](N)C(=O)Nc1ccccc1NC(=O)CCCCCC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C25H34BrN5O3/c26-18-9-8-10-19(17-18)29-23(32)14-2-1-3-15-24(33)30-21-12-4-5-13-22(21)31-25(34)20(28)11-6-7-16-27/h4-5,8-10,12-13,17,20H,1-3,6-7,11,14-16,27-28H2,(H,29,32)(H,30,33)(H,31,34)/t20-/m0/s1
InChIKeyWTPYVNDDNJVYFX-FQEVSTJZSA-N
XLogP4.37
TPSA139.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.48
LogP ≤ 54.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-amino-N-(3-bromophenyl)heptanamide;hydrochloride
CID 119670373
ethyl N-[1-(2-aminoanilino)-7-(3-bromoanilino)-1,7-dioxoheptan-2-yl]carbamate
CID 139377808
(2S)-2,6-diamino-N-(2-hydroxyphenyl)hexanamide
CID 172827982
4-amino-5-(3-bromoanilino)-5-oxopentanoic acid
CID 64895596
2-amino-N'-hydroxy-N-phenyloctanediamide
CID 89108892
N-(3-bromophenyl)heptanamide
CID 4596383
3-(7-aminoheptanoylamino)benzoic acid
CID 61157847
N'-(2-aminophenyl)-N-(3-bromophenyl)-2-(3-ethyl-2-oxoimidazolidin-1-yl)heptanediamide
CID 139377832
(2S)-2,6-diamino-N-[3-[[6-[3-[[(2S)-2,6-diaminohexanoyl]amino]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]hexanamide
CID 25107498
4-amino-N-[3-(hydroxymethyl)phenyl]butanamide
CID 43707512
7-amino-N-(4-bromophenyl)heptanamide;hydrochloride
CID 119670334
methyl (2S)-2-amino-8-anilino-8-oxooctanoate
CID 140522096

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-N'-[2-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]heptanediamide?
The IUPAC name of N-(3-bromophenyl)-N'-[2-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]heptanediamide (CID 91971301) is N-(3-bromophenyl)-N'-[2-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]heptanediamide.
What is the SMILES notation for N-(3-bromophenyl)-N'-[2-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]heptanediamide?
The canonical SMILES for N-(3-bromophenyl)-N'-[2-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]heptanediamide is NCCCC[C@H](N)C(=O)Nc1ccccc1NC(=O)CCCCCC(=O)Nc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-N'-[2-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]heptanediamide?
The InChIKey is WTPYVNDDNJVYFX-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H34BrN5O3/c26-18-9-8-10-19(17-18)29-23(32)14-2-1-3-15-24(33)30-21-12-4-5-13-22(21)31-25(34)20(28)11-6-7-16-27/h4-5,8-10,12-13,17,20H,1-3,6-7,11,14-16,27-28H2,(H,29,32)(H,30,33)(H,31,34)/t20-/m0/s1.
What are the key properties of N-(3-bromophenyl)-N'-[2-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]heptanediamide?
N-(3-bromophenyl)-N'-[2-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]heptanediamide has a molecular weight of 532.48 g/mol, XLogP of 4.37, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-N'-[2-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]heptanediamide is sourced from PubChem (CID 91971301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).