benzyl N-[4-[[(2S)-2-[7-[bis(phenylmethoxycarbonylamino)methylideneamino]heptanoylamino]-2-[(1S)-1-phenylethoxy]acetyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate

C57H69N7O11 — CID 11423278

IUPACbenzyl N-[4-[[(2S)-2-[7-[bis(phenylmethoxycarbonylamino)methylideneamino]heptanoylamino]-2-[(1S)-1-phenylethoxy]acetyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate
SMILESC[C@H](O[C@H](NC(=O)CCCCCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NCCCCN(CCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C57H69N7O11/c1-44(49-32-17-8-18-33-49)75-52(51(66)58-35-21-22-38-64(57(70)74-43-48-30-15-7-16-31-48)39-23-37-60-54(67)71-40-45-24-9-4-10-25-45)61-50(65)34-19-2-3-20-36-59-53(62-55(68)72-41-46-26-11-5-12-27-46)63-56(69)73-42-47-28-13-6-14-29-47/h4-18,24-33,44,52H,2-3,19-23,34-43H2,1H3,(H,58,66)(H,60,67)(H,61,65)(H2,59,62,63,68,69)/t44-,52-/m0/s1
InChIKeyNVRCTHGSORWWEH-BNANEBBXSA-N
MW1028.22 g/mol
LogP9.22
Rot. Bonds29

About benzyl N-[4-[[(2S)-2-[7-[bis(phenylmethoxycarbonylamino)methylideneamino]heptanoylamino]-2-[(1S)-1-phenylethoxy]acetyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate

benzyl N-[4-[[(2S)-2-[7-[bis(phenylmethoxycarbonylamino)methylideneamino]heptanoylamino]-2-[(1S)-1-phenylethoxy]acetyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate (PubChem CID 11423278) has the molecular formula C57H69N7O11 and a molecular weight of 1028.22 g/mol. Its IUPAC name is benzyl N-[4-[[(2S)-2-[7-[bis(phenylmethoxycarbonylamino)methylideneamino]heptanoylamino]-2-[(1S)-1-phenylethoxy]acetyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[[(2S)-2-[7-[bis(phenylmethoxycarbonylamino)methylideneamino]heptanoylamino]-2-[(1S)-1-phenylethoxy]acetyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate
PubChem CID11423278
Molecular FormulaC57H69N7O11
Molecular Weight1028.22 g/mol
Exact Mass1027.51
IUPAC Namebenzyl N-[4-[[(2S)-2-[7-[bis(phenylmethoxycarbonylamino)methylideneamino]heptanoylamino]-2-[(1S)-1-phenylethoxy]acetyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate
SMILESC[C@H](O[C@H](NC(=O)CCCCCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NCCCCN(CCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C57H69N7O11/c1-44(49-32-17-8-18-33-49)75-52(51(66)58-35-21-22-38-64(57(70)74-43-48-30-15-7-16-31-48)39-23-37-60-54(67)71-40-45-24-9-4-10-25-45)61-50(65)34-19-2-3-20-36-59-53(62-55(68)72-41-46-26-11-5-12-27-46)63-56(69)73-42-47-28-13-6-14-29-47/h4-18,24-33,44,52H,2-3,19-23,34-43H2,1H3,(H,58,66)(H,60,67)(H,61,65)(H2,59,62,63,68,69)/t44-,52-/m0/s1
InChIKeyNVRCTHGSORWWEH-BNANEBBXSA-N
XLogP9.22
TPSA224.32 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001028.22
LogP ≤ 59.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Analyze benzyl N-[4-[[(2S)-2-[7-[bis(phenylmethoxycarbonylamino)methylideneamino]heptanoylamino]-2-[(1S)-1-phenylethoxy]acetyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[4-[[2-amino-11-(diaminomethylideneamino)-1-hydroxy-4-oxoundecyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 57249032
benzyl N-[3-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propyl]-N-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]carbamate
CID 126626918
benzyl N-[4-[[2-amino-11-(diaminomethylideneamino)-1-hydroxy-4-oxoundecyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride
CID 70399223
[8-[[(2S)-4-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-[6-(2-hexyldecanoyloxy)hexylamino]-1-oxobutan-2-yl]amino]-8-oxooctyl] 2-hexyldecanoate
CID 178056654
[(3S)-7-(diaminomethylideneamino)-1-oxo-1-[[2-oxo-2-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butylamino]ethyl]amino]heptan-3-yl] acetate
CID 18598666
tert-butyl N-[4-[10-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]decanoylamino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 10580958
benzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate
CID 78896816
benzyl N-[2-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-oxoethyl]carbamate
CID 54060467
benzyl N-[(2S)-1-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 25216027
benzyl N-[4-[[(3S)-4-amino-3-hydroxybutanoyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride
CID 18647617
benzyl N-(3-hydroxypropyl)carbamate;6-(diaminomethylideneamino)hexanoic acid
CID 135207371
benzyl N-[4-oxo-4-[[phenyl(pyridin-4-yl)methyl]amino]butyl]carbamate
CID 44765105

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[(2S)-2-[7-[bis(phenylmethoxycarbonylamino)methylideneamino]heptanoylamino]-2-[(1S)-1-phenylethoxy]acetyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate?
The IUPAC name of benzyl N-[4-[[(2S)-2-[7-[bis(phenylmethoxycarbonylamino)methylideneamino]heptanoylamino]-2-[(1S)-1-phenylethoxy]acetyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate (CID 11423278) is benzyl N-[4-[[(2S)-2-[7-[bis(phenylmethoxycarbonylamino)methylideneamino]heptanoylamino]-2-[(1S)-1-phenylethoxy]acetyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate.
What is the SMILES notation for benzyl N-[4-[[(2S)-2-[7-[bis(phenylmethoxycarbonylamino)methylideneamino]heptanoylamino]-2-[(1S)-1-phenylethoxy]acetyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate?
The canonical SMILES for benzyl N-[4-[[(2S)-2-[7-[bis(phenylmethoxycarbonylamino)methylideneamino]heptanoylamino]-2-[(1S)-1-phenylethoxy]acetyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate is C[C@H](O[C@H](NC(=O)CCCCCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NCCCCN(CCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[4-[[(2S)-2-[7-[bis(phenylmethoxycarbonylamino)methylideneamino]heptanoylamino]-2-[(1S)-1-phenylethoxy]acetyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate?
The InChIKey is NVRCTHGSORWWEH-BNANEBBXSA-N. The full InChI is InChI=1S/C57H69N7O11/c1-44(49-32-17-8-18-33-49)75-52(51(66)58-35-21-22-38-64(57(70)74-43-48-30-15-7-16-31-48)39-23-37-60-54(67)71-40-45-24-9-4-10-25-45)61-50(65)34-19-2-3-20-36-59-53(62-55(68)72-41-46-26-11-5-12-27-46)63-56(69)73-42-47-28-13-6-14-29-47/h4-18,24-33,44,52H,2-3,19-23,34-43H2,1H3,(H,58,66)(H,60,67)(H,61,65)(H2,59,62,63,68,69)/t44-,52-/m0/s1.
What are the key properties of benzyl N-[4-[[(2S)-2-[7-[bis(phenylmethoxycarbonylamino)methylideneamino]heptanoylamino]-2-[(1S)-1-phenylethoxy]acetyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate?
benzyl N-[4-[[(2S)-2-[7-[bis(phenylmethoxycarbonylamino)methylideneamino]heptanoylamino]-2-[(1S)-1-phenylethoxy]acetyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate has a molecular weight of 1028.22 g/mol, XLogP of 9.22, 29 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[[(2S)-2-[7-[bis(phenylmethoxycarbonylamino)methylideneamino]heptanoylamino]-2-[(1S)-1-phenylethoxy]acetyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate is sourced from PubChem (CID 11423278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).