benzyl N-[4-[(2S,5S,8S,11S,14S)-11-benzyl-8,14-bis(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate

C40H58N6O7 — CID 24778040

IUPACbenzyl N-[4-[(2S,5S,8S,11S,14S)-11-benzyl-8,14-bis(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC1=O
InChIInChI=1S/C40H58N6O7/c1-25(2)21-31-36(48)42-30(19-13-14-20-41-40(52)53-24-29-17-11-8-12-18-29)35(47)46-34(27(5)6)39(51)45-32(22-26(3)4)37(49)44-33(38(50)43-31)23-28-15-9-7-10-16-28/h7-12,15-18,25-27,30-34H,13-14,19-24H2,1-6H3,(H,41,52)(H,42,48)(H,43,50)(H,44,49)(H,45,51)(H,46,47)/t30-,31-,32-,33-,34-/m0/s1
InChIKeyCPOVYNLWILJVNL-LJADHVKFSA-N
MW734.94 g/mol
LogP3.51
Rot. Bonds14

About benzyl N-[4-[(2S,5S,8S,11S,14S)-11-benzyl-8,14-bis(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate

benzyl N-[4-[(2S,5S,8S,11S,14S)-11-benzyl-8,14-bis(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate (PubChem CID 24778040) has the molecular formula C40H58N6O7 and a molecular weight of 734.94 g/mol. Its IUPAC name is benzyl N-[4-[(2S,5S,8S,11S,14S)-11-benzyl-8,14-bis(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[(2S,5S,8S,11S,14S)-11-benzyl-8,14-bis(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate
PubChem CID24778040
Molecular FormulaC40H58N6O7
Molecular Weight734.94 g/mol
Exact Mass734.44
IUPAC Namebenzyl N-[4-[(2S,5S,8S,11S,14S)-11-benzyl-8,14-bis(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC1=O
InChIInChI=1S/C40H58N6O7/c1-25(2)21-31-36(48)42-30(19-13-14-20-41-40(52)53-24-29-17-11-8-12-18-29)35(47)46-34(27(5)6)39(51)45-32(22-26(3)4)37(49)44-33(38(50)43-31)23-28-15-9-7-10-16-28/h7-12,15-18,25-27,30-34H,13-14,19-24H2,1-6H3,(H,41,52)(H,42,48)(H,43,50)(H,44,49)(H,45,51)(H,46,47)/t30-,31-,32-,33-,34-/m0/s1
InChIKeyCPOVYNLWILJVNL-LJADHVKFSA-N
XLogP3.51
TPSA183.83 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.94
LogP ≤ 53.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[4-[(2S,5S,8S,11S,14S)-11-benzyl-8,14-bis(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(2S,5S,8S,11S,14S)-11-benzyl-8,14-bis(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate?
The IUPAC name of benzyl N-[4-[(2S,5S,8S,11S,14S)-11-benzyl-8,14-bis(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate (CID 24778040) is benzyl N-[4-[(2S,5S,8S,11S,14S)-11-benzyl-8,14-bis(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate.
What is the SMILES notation for benzyl N-[4-[(2S,5S,8S,11S,14S)-11-benzyl-8,14-bis(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate?
The canonical SMILES for benzyl N-[4-[(2S,5S,8S,11S,14S)-11-benzyl-8,14-bis(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate is CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC1=O.
What is the InChIKey of benzyl N-[4-[(2S,5S,8S,11S,14S)-11-benzyl-8,14-bis(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate?
The InChIKey is CPOVYNLWILJVNL-LJADHVKFSA-N. The full InChI is InChI=1S/C40H58N6O7/c1-25(2)21-31-36(48)42-30(19-13-14-20-41-40(52)53-24-29-17-11-8-12-18-29)35(47)46-34(27(5)6)39(51)45-32(22-26(3)4)37(49)44-33(38(50)43-31)23-28-15-9-7-10-16-28/h7-12,15-18,25-27,30-34H,13-14,19-24H2,1-6H3,(H,41,52)(H,42,48)(H,43,50)(H,44,49)(H,45,51)(H,46,47)/t30-,31-,32-,33-,34-/m0/s1.
What are the key properties of benzyl N-[4-[(2S,5S,8S,11S,14S)-11-benzyl-8,14-bis(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate?
benzyl N-[4-[(2S,5S,8S,11S,14S)-11-benzyl-8,14-bis(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate has a molecular weight of 734.94 g/mol, XLogP of 3.51, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[(2S,5S,8S,11S,14S)-11-benzyl-8,14-bis(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate is sourced from PubChem (CID 24778040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).