benzyl N-[(2S)-2-aminopropanoyl]-N-[(2R)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)-9-(oxan-2-yloxy)decan-4-yl]amino]-2-naphthalen-1-yl-1-oxohexan-2-yl]carbamate

C48H70N4O8 — CID 57043257

IUPACbenzyl N-[(2S)-2-aminopropanoyl]-N-[(2R)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)-9-(oxan-2-yloxy)decan-4-yl]amino]-2-naphthalen-1-yl-1-oxohexan-2-yl]carbamate
SMILESCCCC[C@](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(CC(C)OC1CCCCO1)C(=O)NCC(C)C)(c1cccc2ccccc12)N(C(=O)OCc1ccccc1)C(=O)[C@H](C)N
InChIInChI=1S/C48H70N4O8/c1-8-9-25-48(40-23-17-21-37-20-13-14-22-39(37)40,52(45(55)35(7)49)47(57)59-31-36-18-11-10-12-19-36)46(56)51-41(27-32(2)3)42(53)29-38(44(54)50-30-33(4)5)28-34(6)60-43-24-15-16-26-58-43/h10-14,17-23,32-35,38,41-43,53H,8-9,15-16,24-31,49H2,1-7H3,(H,50,54)(H,51,56)/t34?,35-,38?,41-,42-,43?,48+/m0/s1
InChIKeyOIFPEVLVWCQLHB-RTQUAFNESA-N
MW831.11 g/mol
LogP7.73
Rot. Bonds22

About benzyl N-[(2S)-2-aminopropanoyl]-N-[(2R)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)-9-(oxan-2-yloxy)decan-4-yl]amino]-2-naphthalen-1-yl-1-oxohexan-2-yl]carbamate

benzyl N-[(2S)-2-aminopropanoyl]-N-[(2R)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)-9-(oxan-2-yloxy)decan-4-yl]amino]-2-naphthalen-1-yl-1-oxohexan-2-yl]carbamate (PubChem CID 57043257) has the molecular formula C48H70N4O8 and a molecular weight of 831.11 g/mol. Its IUPAC name is benzyl N-[(2S)-2-aminopropanoyl]-N-[(2R)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)-9-(oxan-2-yloxy)decan-4-yl]amino]-2-naphthalen-1-yl-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-2-aminopropanoyl]-N-[(2R)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)-9-(oxan-2-yloxy)decan-4-yl]amino]-2-naphthalen-1-yl-1-oxohexan-2-yl]carbamate
PubChem CID57043257
Molecular FormulaC48H70N4O8
Molecular Weight831.11 g/mol
Exact Mass830.52
IUPAC Namebenzyl N-[(2S)-2-aminopropanoyl]-N-[(2R)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)-9-(oxan-2-yloxy)decan-4-yl]amino]-2-naphthalen-1-yl-1-oxohexan-2-yl]carbamate
SMILESCCCC[C@](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(CC(C)OC1CCCCO1)C(=O)NCC(C)C)(c1cccc2ccccc12)N(C(=O)OCc1ccccc1)C(=O)[C@H](C)N
InChIInChI=1S/C48H70N4O8/c1-8-9-25-48(40-23-17-21-37-20-13-14-22-39(37)40,52(45(55)35(7)49)47(57)59-31-36-18-11-10-12-19-36)46(56)51-41(27-32(2)3)42(53)29-38(44(54)50-30-33(4)5)28-34(6)60-43-24-15-16-26-58-43/h10-14,17-23,32-35,38,41-43,53H,8-9,15-16,24-31,49H2,1-7H3,(H,50,54)(H,51,56)/t34?,35-,38?,41-,42-,43?,48+/m0/s1
InChIKeyOIFPEVLVWCQLHB-RTQUAFNESA-N
XLogP7.73
TPSA169.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.11
LogP ≤ 57.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze benzyl N-[(2S)-2-aminopropanoyl]-N-[(2R)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)-9-(oxan-2-yloxy)decan-4-yl]amino]-2-naphthalen-1-yl-1-oxohexan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-2-aminopropanoyl]-N-[(2R)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)-9-(oxan-2-yloxy)decan-4-yl]amino]-2-naphthalen-1-yl-1-oxohexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-2-aminopropanoyl]-N-[(2R)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)-9-(oxan-2-yloxy)decan-4-yl]amino]-2-naphthalen-1-yl-1-oxohexan-2-yl]carbamate (CID 57043257) is benzyl N-[(2S)-2-aminopropanoyl]-N-[(2R)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)-9-(oxan-2-yloxy)decan-4-yl]amino]-2-naphthalen-1-yl-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-2-aminopropanoyl]-N-[(2R)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)-9-(oxan-2-yloxy)decan-4-yl]amino]-2-naphthalen-1-yl-1-oxohexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-2-aminopropanoyl]-N-[(2R)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)-9-(oxan-2-yloxy)decan-4-yl]amino]-2-naphthalen-1-yl-1-oxohexan-2-yl]carbamate is CCCC[C@](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(CC(C)OC1CCCCO1)C(=O)NCC(C)C)(c1cccc2ccccc12)N(C(=O)OCc1ccccc1)C(=O)[C@H](C)N.
What is the InChIKey of benzyl N-[(2S)-2-aminopropanoyl]-N-[(2R)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)-9-(oxan-2-yloxy)decan-4-yl]amino]-2-naphthalen-1-yl-1-oxohexan-2-yl]carbamate?
The InChIKey is OIFPEVLVWCQLHB-RTQUAFNESA-N. The full InChI is InChI=1S/C48H70N4O8/c1-8-9-25-48(40-23-17-21-37-20-13-14-22-39(37)40,52(45(55)35(7)49)47(57)59-31-36-18-11-10-12-19-36)46(56)51-41(27-32(2)3)42(53)29-38(44(54)50-30-33(4)5)28-34(6)60-43-24-15-16-26-58-43/h10-14,17-23,32-35,38,41-43,53H,8-9,15-16,24-31,49H2,1-7H3,(H,50,54)(H,51,56)/t34?,35-,38?,41-,42-,43?,48+/m0/s1.
What are the key properties of benzyl N-[(2S)-2-aminopropanoyl]-N-[(2R)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)-9-(oxan-2-yloxy)decan-4-yl]amino]-2-naphthalen-1-yl-1-oxohexan-2-yl]carbamate?
benzyl N-[(2S)-2-aminopropanoyl]-N-[(2R)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)-9-(oxan-2-yloxy)decan-4-yl]amino]-2-naphthalen-1-yl-1-oxohexan-2-yl]carbamate has a molecular weight of 831.11 g/mol, XLogP of 7.73, 22 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-2-aminopropanoyl]-N-[(2R)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)-9-(oxan-2-yloxy)decan-4-yl]amino]-2-naphthalen-1-yl-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 57043257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).