ethyl 2-[[2-[[2-amino-3-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]pentanoate;hydrobromide

C26H43BrCl2N8O6 — CID 71437256

IUPACethyl 2-[[2-[[2-amino-3-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]pentanoate;hydrobromide
SMILESBr.CCCC(NC(=O)C(CCC/N=C(\N)N[N+](=O)[O-])NC(=O)C(N)C(c1ccccc1)N(CCCl)CCCl)C(=O)OCC
InChIInChI=1S/C26H42Cl2N8O6.BrH/c1-3-9-20(25(39)42-4-2)33-23(37)19(12-8-15-31-26(30)34-36(40)41)32-24(38)21(29)22(18-10-6-5-7-11-18)35(16-13-27)17-14-28;/h5-7,10-11,19-22H,3-4,8-9,12-17,29H2,1-2H3,(H,32,38)(H,33,37)(H3,30,31,34);1H
InChIKeyODJVXBXZQHPSNS-UHFFFAOYSA-N
MW714.49 g/mol
LogP1.62
Rot. Bonds20

About ethyl 2-[[2-[[2-amino-3-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]pentanoate;hydrobromide

ethyl 2-[[2-[[2-amino-3-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]pentanoate;hydrobromide (PubChem CID 71437256) has the molecular formula C26H43BrCl2N8O6 and a molecular weight of 714.49 g/mol. Its IUPAC name is ethyl 2-[[2-[[2-amino-3-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]pentanoate;hydrobromide.

Molecular Properties

Compound Nameethyl 2-[[2-[[2-amino-3-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]pentanoate;hydrobromide
PubChem CID71437256
Molecular FormulaC26H43BrCl2N8O6
Molecular Weight714.49 g/mol
Exact Mass712.19
IUPAC Nameethyl 2-[[2-[[2-amino-3-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]pentanoate;hydrobromide
SMILESBr.CCCC(NC(=O)C(CCC/N=C(\N)N[N+](=O)[O-])NC(=O)C(N)C(c1ccccc1)N(CCCl)CCCl)C(=O)OCC
InChIInChI=1S/C26H42Cl2N8O6.BrH/c1-3-9-20(25(39)42-4-2)33-23(37)19(12-8-15-31-26(30)34-36(40)41)32-24(38)21(29)22(18-10-6-5-7-11-18)35(16-13-27)17-14-28;/h5-7,10-11,19-22H,3-4,8-9,12-17,29H2,1-2H3,(H,32,38)(H,33,37)(H3,30,31,34);1H
InChIKeyODJVXBXZQHPSNS-UHFFFAOYSA-N
XLogP1.62
TPSA207.31 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.49
LogP ≤ 51.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-[[2-amino-3-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]pentanoate;hydrobromide with MolForge

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Related Compounds

N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-methylbenzamide
CID 45481687
(2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 46230341
methyl 5-[[amino(nitramido)methylidene]amino]-2-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]pentanoate
CID 117065895
methyl (2S)-2-[[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10523811
benzyl (4S)-5-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10394216
methyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate
CID 10814577
benzyl (2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 11260162
methyl (2S)-2-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate
CID 10696087
5-[[amino(nitramido)methylidene]amino]-2-[[3-phenyl-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid
CID 155886270
2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-benzamidopentanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 11409285
(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 10528199
tert-butyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 169435301

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[2-amino-3-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]pentanoate;hydrobromide?
The IUPAC name of ethyl 2-[[2-[[2-amino-3-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]pentanoate;hydrobromide (CID 71437256) is ethyl 2-[[2-[[2-amino-3-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]pentanoate;hydrobromide.
What is the SMILES notation for ethyl 2-[[2-[[2-amino-3-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]pentanoate;hydrobromide?
The canonical SMILES for ethyl 2-[[2-[[2-amino-3-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]pentanoate;hydrobromide is Br.CCCC(NC(=O)C(CCC/N=C(\N)N[N+](=O)[O-])NC(=O)C(N)C(c1ccccc1)N(CCCl)CCCl)C(=O)OCC.
What is the InChIKey of ethyl 2-[[2-[[2-amino-3-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]pentanoate;hydrobromide?
The InChIKey is ODJVXBXZQHPSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42Cl2N8O6.BrH/c1-3-9-20(25(39)42-4-2)33-23(37)19(12-8-15-31-26(30)34-36(40)41)32-24(38)21(29)22(18-10-6-5-7-11-18)35(16-13-27)17-14-28;/h5-7,10-11,19-22H,3-4,8-9,12-17,29H2,1-2H3,(H,32,38)(H,33,37)(H3,30,31,34);1H.
What are the key properties of ethyl 2-[[2-[[2-amino-3-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]pentanoate;hydrobromide?
ethyl 2-[[2-[[2-amino-3-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]pentanoate;hydrobromide has a molecular weight of 714.49 g/mol, XLogP of 1.62, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[2-amino-3-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]pentanoate;hydrobromide is sourced from PubChem (CID 71437256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).