benzyl N-[4-[[2-amino-11-(diaminomethylideneamino)-1-hydroxy-4-oxoundecyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride

C35H56ClN7O6 — CID 70399223

IUPACbenzyl N-[4-[[2-amino-11-(diaminomethylideneamino)-1-hydroxy-4-oxoundecyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride
SMILESCl.NC(N)=NCCCCCCCC(=O)CC(N)C(O)NCCCCN(CCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C35H55N7O6.ClH/c36-31(25-30(43)19-10-2-1-3-11-21-40-33(37)38)32(44)39-20-12-13-23-42(35(46)48-27-29-17-8-5-9-18-29)24-14-22-41-34(45)47-26-28-15-6-4-7-16-28;/h4-9,15-18,31-32,39,44H,1-3,10-14,19-27,36H2,(H,41,45)(H4,37,38,40);1H
InChIKeyPZQKIFFFVXYERE-UHFFFAOYSA-N
MW706.33 g/mol
LogP3.95
Rot. Bonds25

About benzyl N-[4-[[2-amino-11-(diaminomethylideneamino)-1-hydroxy-4-oxoundecyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride

benzyl N-[4-[[2-amino-11-(diaminomethylideneamino)-1-hydroxy-4-oxoundecyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride (PubChem CID 70399223) has the molecular formula C35H56ClN7O6 and a molecular weight of 706.33 g/mol. Its IUPAC name is benzyl N-[4-[[2-amino-11-(diaminomethylideneamino)-1-hydroxy-4-oxoundecyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[4-[[2-amino-11-(diaminomethylideneamino)-1-hydroxy-4-oxoundecyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride
PubChem CID70399223
Molecular FormulaC35H56ClN7O6
Molecular Weight706.33 g/mol
Exact Mass705.40
IUPAC Namebenzyl N-[4-[[2-amino-11-(diaminomethylideneamino)-1-hydroxy-4-oxoundecyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride
SMILESCl.NC(N)=NCCCCCCCC(=O)CC(N)C(O)NCCCCN(CCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C35H55N7O6.ClH/c36-31(25-30(43)19-10-2-1-3-11-21-40-33(37)38)32(44)39-20-12-13-23-42(35(46)48-27-29-17-8-5-9-18-29)24-14-22-41-34(45)47-26-28-15-6-4-7-16-28;/h4-9,15-18,31-32,39,44H,1-3,10-14,19-27,36H2,(H,41,45)(H4,37,38,40);1H
InChIKeyPZQKIFFFVXYERE-UHFFFAOYSA-N
XLogP3.95
TPSA207.62 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.33
LogP ≤ 53.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-[[2-amino-11-(diaminomethylideneamino)-1-hydroxy-4-oxoundecyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 57249032
[(3S)-7-(diaminomethylideneamino)-1-oxo-1-[[2-oxo-2-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butylamino]ethyl]amino]heptan-3-yl] acetate
CID 18598666
benzyl N-(3-hydroxypropyl)carbamate;6-(diaminomethylideneamino)hexanoic acid
CID 135207371
benzyl N-[4-[[(3S)-4-amino-3-hydroxybutanoyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride
CID 18647617
benzyl N-[3-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propyl]-N-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]carbamate
CID 126626918
benzyl N-[4-[[(2S)-2-[7-[bis(phenylmethoxycarbonylamino)methylideneamino]heptanoylamino]-2-[(1S)-1-phenylethoxy]acetyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 11423278
3-oxo-8-(phenylmethoxycarbonylamino)octanoic acid
CID 22149896
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-(6-oxoheptyl)carbamate
CID 58434506
benzyl 4-[[3-[6-(diaminomethylideneamino)hexanoylamino]-2-hydroxypropanoyl]amino]butanoate;hydrochloride
CID 19883649
benzyl 3-[[4-[6-(diaminomethylideneamino)hexanoylamino]-3-hydroxybutanoyl]amino]propanoate;hydrochloride
CID 19883625

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[2-amino-11-(diaminomethylideneamino)-1-hydroxy-4-oxoundecyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride?
The IUPAC name of benzyl N-[4-[[2-amino-11-(diaminomethylideneamino)-1-hydroxy-4-oxoundecyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride (CID 70399223) is benzyl N-[4-[[2-amino-11-(diaminomethylideneamino)-1-hydroxy-4-oxoundecyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride.
What is the SMILES notation for benzyl N-[4-[[2-amino-11-(diaminomethylideneamino)-1-hydroxy-4-oxoundecyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride?
The canonical SMILES for benzyl N-[4-[[2-amino-11-(diaminomethylideneamino)-1-hydroxy-4-oxoundecyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride is Cl.NC(N)=NCCCCCCCC(=O)CC(N)C(O)NCCCCN(CCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[[2-amino-11-(diaminomethylideneamino)-1-hydroxy-4-oxoundecyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride?
The InChIKey is PZQKIFFFVXYERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55N7O6.ClH/c36-31(25-30(43)19-10-2-1-3-11-21-40-33(37)38)32(44)39-20-12-13-23-42(35(46)48-27-29-17-8-5-9-18-29)24-14-22-41-34(45)47-26-28-15-6-4-7-16-28;/h4-9,15-18,31-32,39,44H,1-3,10-14,19-27,36H2,(H,41,45)(H4,37,38,40);1H.
What are the key properties of benzyl N-[4-[[2-amino-11-(diaminomethylideneamino)-1-hydroxy-4-oxoundecyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride?
benzyl N-[4-[[2-amino-11-(diaminomethylideneamino)-1-hydroxy-4-oxoundecyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride has a molecular weight of 706.33 g/mol, XLogP of 3.95, 25 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[[2-amino-11-(diaminomethylideneamino)-1-hydroxy-4-oxoundecyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride is sourced from PubChem (CID 70399223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).