benzyl N-[(2S)-1-oxo-1-[16-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-2-yl]carbamate

C34H48N4O10 — CID 13291357

IUPACbenzyl N-[(2S)-1-oxo-1-[16-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCOCCOCCN(C(=O)[C@H](C)NC(=O)OCc2ccccc2)CCOCCOCC1
InChIInChI=1S/C34H48N4O10/c1-27(35-33(41)47-25-29-9-5-3-6-10-29)31(39)37-13-17-43-21-23-45-19-15-38(16-20-46-24-22-44-18-14-37)32(40)28(2)36-34(42)48-26-30-11-7-4-8-12-30/h3-12,27-28H,13-26H2,1-2H3,(H,35,41)(H,36,42)/t27-,28-/m0/s1
InChIKeyOOCCZEZZWORAQC-NSOVKSMOSA-N
MW672.78 g/mol
LogP2.35
Rot. Bonds8

About benzyl N-[(2S)-1-oxo-1-[16-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-2-yl]carbamate

benzyl N-[(2S)-1-oxo-1-[16-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-2-yl]carbamate (PubChem CID 13291357) has the molecular formula C34H48N4O10 and a molecular weight of 672.78 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-1-[16-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-oxo-1-[16-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-2-yl]carbamate
PubChem CID13291357
Molecular FormulaC34H48N4O10
Molecular Weight672.78 g/mol
Exact Mass672.34
IUPAC Namebenzyl N-[(2S)-1-oxo-1-[16-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCOCCOCCN(C(=O)[C@H](C)NC(=O)OCc2ccccc2)CCOCCOCC1
InChIInChI=1S/C34H48N4O10/c1-27(35-33(41)47-25-29-9-5-3-6-10-29)31(39)37-13-17-43-21-23-45-19-15-38(16-20-46-24-22-44-18-14-37)32(40)28(2)36-34(42)48-26-30-11-7-4-8-12-30/h3-12,27-28H,13-26H2,1-2H3,(H,35,41)(H,36,42)/t27-,28-/m0/s1
InChIKeyOOCCZEZZWORAQC-NSOVKSMOSA-N
XLogP2.35
TPSA154.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.78
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze benzyl N-[(2S)-1-oxo-1-[16-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-2-yl]carbamate with MolForge

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Related Compounds

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benzyl N-[(2R)-3-amino-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
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benzyl N-[1-[2-[(4-fluorophenoxy)methyl]morpholin-4-yl]-1-oxopropan-2-yl]carbamate
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benzyl N-(3-oxobutan-2-yl)carbamate
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benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
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ethyl N-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-oxo-1-[16-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-oxo-1-[16-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-2-yl]carbamate (CID 13291357) is benzyl N-[(2S)-1-oxo-1-[16-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-oxo-1-[16-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-oxo-1-[16-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCOCCOCCN(C(=O)[C@H](C)NC(=O)OCc2ccccc2)CCOCCOCC1.
What is the InChIKey of benzyl N-[(2S)-1-oxo-1-[16-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-2-yl]carbamate?
The InChIKey is OOCCZEZZWORAQC-NSOVKSMOSA-N. The full InChI is InChI=1S/C34H48N4O10/c1-27(35-33(41)47-25-29-9-5-3-6-10-29)31(39)37-13-17-43-21-23-45-19-15-38(16-20-46-24-22-44-18-14-37)32(40)28(2)36-34(42)48-26-30-11-7-4-8-12-30/h3-12,27-28H,13-26H2,1-2H3,(H,35,41)(H,36,42)/t27-,28-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-oxo-1-[16-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-2-yl]carbamate?
benzyl N-[(2S)-1-oxo-1-[16-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-2-yl]carbamate has a molecular weight of 672.78 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-oxo-1-[16-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-2-yl]carbamate is sourced from PubChem (CID 13291357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).