benzyl N-[(2S)-1-[2-[(2R,5S)-7-amino-3-[amino(phenyl)methyl]-2-hydroxy-4,7-dioxo-5-(quinoline-2-carbonylamino)heptyl]-2-(cyclohexylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H55N7O7 — CID 67551969

IUPACbenzyl N-[(2S)-1-[2-[(2R,5S)-7-amino-3-[amino(phenyl)methyl]-2-hydroxy-4,7-dioxo-5-(quinoline-2-carbonylamino)heptyl]-2-(cyclohexylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NN(CC1CCCCC1)C[C@H](O)C(C(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(N)c1ccccc1
InChIInChI=1S/C44H55N7O7/c1-28(2)40(49-44(57)58-27-30-16-8-4-9-17-30)43(56)50-51(25-29-14-6-3-7-15-29)26-36(52)38(39(46)32-19-10-5-11-20-32)41(54)35(24-37(45)53)48-42(55)34-23-22-31-18-12-13-21-33(31)47-34/h4-5,8-13,16-23,28-29,35-36,38-40,52H,3,6-7,14-15,24-27,46H2,1-2H3,(H2,45,53)(H,48,55)(H,49,57)(H,50,56)/t35-,36-,38?,39?,40-/m0/s1
InChIKeyAVOLDFMYMHAKKE-QHGTXXJSSA-N
MW793.97 g/mol
LogP4.32
Rot. Bonds19

About benzyl N-[(2S)-1-[2-[(2R,5S)-7-amino-3-[amino(phenyl)methyl]-2-hydroxy-4,7-dioxo-5-(quinoline-2-carbonylamino)heptyl]-2-(cyclohexylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[2-[(2R,5S)-7-amino-3-[amino(phenyl)methyl]-2-hydroxy-4,7-dioxo-5-(quinoline-2-carbonylamino)heptyl]-2-(cyclohexylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67551969) has the molecular formula C44H55N7O7 and a molecular weight of 793.97 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[2-[(2R,5S)-7-amino-3-[amino(phenyl)methyl]-2-hydroxy-4,7-dioxo-5-(quinoline-2-carbonylamino)heptyl]-2-(cyclohexylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[2-[(2R,5S)-7-amino-3-[amino(phenyl)methyl]-2-hydroxy-4,7-dioxo-5-(quinoline-2-carbonylamino)heptyl]-2-(cyclohexylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID67551969
Molecular FormulaC44H55N7O7
Molecular Weight793.97 g/mol
Exact Mass793.42
IUPAC Namebenzyl N-[(2S)-1-[2-[(2R,5S)-7-amino-3-[amino(phenyl)methyl]-2-hydroxy-4,7-dioxo-5-(quinoline-2-carbonylamino)heptyl]-2-(cyclohexylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NN(CC1CCCCC1)C[C@H](O)C(C(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(N)c1ccccc1
InChIInChI=1S/C44H55N7O7/c1-28(2)40(49-44(57)58-27-30-16-8-4-9-17-30)43(56)50-51(25-29-14-6-3-7-15-29)26-36(52)38(39(46)32-19-10-5-11-20-32)41(54)35(24-37(45)53)48-42(55)34-23-22-31-18-12-13-21-33(31)47-34/h4-5,8-13,16-23,28-29,35-36,38-40,52H,3,6-7,14-15,24-27,46H2,1-2H3,(H2,45,53)(H,48,55)(H,49,57)(H,50,56)/t35-,36-,38?,39?,40-/m0/s1
InChIKeyAVOLDFMYMHAKKE-QHGTXXJSSA-N
XLogP4.32
TPSA219.07 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.97
LogP ≤ 54.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[2-[(2R,5S)-7-amino-3-[amino(phenyl)methyl]-2-hydroxy-4,7-dioxo-5-(quinoline-2-carbonylamino)heptyl]-2-(cyclohexylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[2-[(2R,5S)-7-amino-3-[amino(phenyl)methyl]-2-hydroxy-4,7-dioxo-5-(quinoline-2-carbonylamino)heptyl]-2-(cyclohexylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[2-[(2R,5S)-7-amino-3-[amino(phenyl)methyl]-2-hydroxy-4,7-dioxo-5-(quinoline-2-carbonylamino)heptyl]-2-(cyclohexylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67551969) is benzyl N-[(2S)-1-[2-[(2R,5S)-7-amino-3-[amino(phenyl)methyl]-2-hydroxy-4,7-dioxo-5-(quinoline-2-carbonylamino)heptyl]-2-(cyclohexylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[2-[(2R,5S)-7-amino-3-[amino(phenyl)methyl]-2-hydroxy-4,7-dioxo-5-(quinoline-2-carbonylamino)heptyl]-2-(cyclohexylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[2-[(2R,5S)-7-amino-3-[amino(phenyl)methyl]-2-hydroxy-4,7-dioxo-5-(quinoline-2-carbonylamino)heptyl]-2-(cyclohexylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NN(CC1CCCCC1)C[C@H](O)C(C(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(N)c1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[2-[(2R,5S)-7-amino-3-[amino(phenyl)methyl]-2-hydroxy-4,7-dioxo-5-(quinoline-2-carbonylamino)heptyl]-2-(cyclohexylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is AVOLDFMYMHAKKE-QHGTXXJSSA-N. The full InChI is InChI=1S/C44H55N7O7/c1-28(2)40(49-44(57)58-27-30-16-8-4-9-17-30)43(56)50-51(25-29-14-6-3-7-15-29)26-36(52)38(39(46)32-19-10-5-11-20-32)41(54)35(24-37(45)53)48-42(55)34-23-22-31-18-12-13-21-33(31)47-34/h4-5,8-13,16-23,28-29,35-36,38-40,52H,3,6-7,14-15,24-27,46H2,1-2H3,(H2,45,53)(H,48,55)(H,49,57)(H,50,56)/t35-,36-,38?,39?,40-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[2-[(2R,5S)-7-amino-3-[amino(phenyl)methyl]-2-hydroxy-4,7-dioxo-5-(quinoline-2-carbonylamino)heptyl]-2-(cyclohexylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[2-[(2R,5S)-7-amino-3-[amino(phenyl)methyl]-2-hydroxy-4,7-dioxo-5-(quinoline-2-carbonylamino)heptyl]-2-(cyclohexylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 793.97 g/mol, XLogP of 4.32, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[2-[(2R,5S)-7-amino-3-[amino(phenyl)methyl]-2-hydroxy-4,7-dioxo-5-(quinoline-2-carbonylamino)heptyl]-2-(cyclohexylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67551969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).