benzyl N-[(4S,10S)-3,9,16,19,22-pentaoxo-24-(phenoxymethyl)-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]carbamate

C37H42N6O8 — CID 10699887

IUPACbenzyl N-[(4S,10S)-3,9,16,19,22-pentaoxo-24-(phenoxymethyl)-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]carbamate
SMILESO=C1CNC(=O)CNC(=O)c2cc(ccc2COc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OCc2ccccc2)CCCCN1
InChIInChI=1S/C37H42N6O8/c44-32-21-39-33(45)22-40-34(46)29-20-27(17-16-26(29)24-50-28-12-5-2-6-13-28)41-35(47)31-15-9-19-43(31)36(48)30(14-7-8-18-38-32)42-37(49)51-23-25-10-3-1-4-11-25/h1-6,10-13,16-17,20,30-31H,7-9,14-15,18-19,21-24H2,(H,38,44)(H,39,45)(H,40,46)(H,41,47)(H,42,49)/t30-,31-/m0/s1
InChIKeyOSFQMYDAEXLLRQ-CONSDPRKSA-N
MW698.78 g/mol
LogP2.64
Rot. Bonds6

About benzyl N-[(4S,10S)-3,9,16,19,22-pentaoxo-24-(phenoxymethyl)-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]carbamate

benzyl N-[(4S,10S)-3,9,16,19,22-pentaoxo-24-(phenoxymethyl)-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]carbamate (PubChem CID 10699887) has the molecular formula C37H42N6O8 and a molecular weight of 698.78 g/mol. Its IUPAC name is benzyl N-[(4S,10S)-3,9,16,19,22-pentaoxo-24-(phenoxymethyl)-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4S,10S)-3,9,16,19,22-pentaoxo-24-(phenoxymethyl)-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]carbamate
PubChem CID10699887
Molecular FormulaC37H42N6O8
Molecular Weight698.78 g/mol
Exact Mass698.31
IUPAC Namebenzyl N-[(4S,10S)-3,9,16,19,22-pentaoxo-24-(phenoxymethyl)-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]carbamate
SMILESO=C1CNC(=O)CNC(=O)c2cc(ccc2COc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OCc2ccccc2)CCCCN1
InChIInChI=1S/C37H42N6O8/c44-32-21-39-33(45)22-40-34(46)29-20-27(17-16-26(29)24-50-28-12-5-2-6-13-28)41-35(47)31-15-9-19-43(31)36(48)30(14-7-8-18-38-32)42-37(49)51-23-25-10-3-1-4-11-25/h1-6,10-13,16-17,20,30-31H,7-9,14-15,18-19,21-24H2,(H,38,44)(H,39,45)(H,40,46)(H,41,47)(H,42,49)/t30-,31-/m0/s1
InChIKeyOSFQMYDAEXLLRQ-CONSDPRKSA-N
XLogP2.64
TPSA184.27 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.78
LogP ≤ 52.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze benzyl N-[(4S,10S)-3,9,16,19,22-pentaoxo-24-(phenoxymethyl)-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]carbamate with MolForge

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Related Compounds

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CID 11735203
[(4S,10S)-24-(acetyloxymethyl)-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]azanium;2,2,2-trifluoroacetate
CID 10722843
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tert-butyl N-[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-[[(3S,6R,15S)-2,5,11,14-tetraoxo-3-[(4-phenylmethoxyphenyl)methyl]-1,4,10,13-tetrazabicyclo[13.3.0]octadecan-6-yl]amino]propan-2-yl]carbamate
CID 11147251
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methyl 2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S,10S)-3,9,16,19,22-pentaoxo-24-(phenoxymethyl)-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]carbamate?
The IUPAC name of benzyl N-[(4S,10S)-3,9,16,19,22-pentaoxo-24-(phenoxymethyl)-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]carbamate (CID 10699887) is benzyl N-[(4S,10S)-3,9,16,19,22-pentaoxo-24-(phenoxymethyl)-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]carbamate.
What is the SMILES notation for benzyl N-[(4S,10S)-3,9,16,19,22-pentaoxo-24-(phenoxymethyl)-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]carbamate?
The canonical SMILES for benzyl N-[(4S,10S)-3,9,16,19,22-pentaoxo-24-(phenoxymethyl)-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]carbamate is O=C1CNC(=O)CNC(=O)c2cc(ccc2COc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OCc2ccccc2)CCCCN1.
What is the InChIKey of benzyl N-[(4S,10S)-3,9,16,19,22-pentaoxo-24-(phenoxymethyl)-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]carbamate?
The InChIKey is OSFQMYDAEXLLRQ-CONSDPRKSA-N. The full InChI is InChI=1S/C37H42N6O8/c44-32-21-39-33(45)22-40-34(46)29-20-27(17-16-26(29)24-50-28-12-5-2-6-13-28)41-35(47)31-15-9-19-43(31)36(48)30(14-7-8-18-38-32)42-37(49)51-23-25-10-3-1-4-11-25/h1-6,10-13,16-17,20,30-31H,7-9,14-15,18-19,21-24H2,(H,38,44)(H,39,45)(H,40,46)(H,41,47)(H,42,49)/t30-,31-/m0/s1.
What are the key properties of benzyl N-[(4S,10S)-3,9,16,19,22-pentaoxo-24-(phenoxymethyl)-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]carbamate?
benzyl N-[(4S,10S)-3,9,16,19,22-pentaoxo-24-(phenoxymethyl)-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]carbamate has a molecular weight of 698.78 g/mol, XLogP of 2.64, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4S,10S)-3,9,16,19,22-pentaoxo-24-(phenoxymethyl)-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]carbamate is sourced from PubChem (CID 10699887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).