tert-butyl N-[(2S,5S,8S,23S)-5-benzyl-8-carbamoyl-3,6,14,17,24-pentaoxo-2-(2-phenylethyl)-1,4,7,13,18-pentazacyclotetracos-23-yl]carbamate

C40H57N7O8 — CID 10842848

IUPACtert-butyl N-[(2S,5S,8S,23S)-5-benzyl-8-carbamoyl-3,6,14,17,24-pentaoxo-2-(2-phenylethyl)-1,4,7,13,18-pentazacyclotetracos-23-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCNC(=O)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCc2ccccc2)NC1=O
InChIInChI=1S/C40H57N7O8/c1-40(2,3)55-39(54)47-30-19-11-13-25-43-34(49)23-22-33(48)42-24-12-10-18-29(35(41)50)44-38(53)32(26-28-16-8-5-9-17-28)46-37(52)31(45-36(30)51)21-20-27-14-6-4-7-15-27/h4-9,14-17,29-32H,10-13,18-26H2,1-3H3,(H2,41,50)(H,42,48)(H,43,49)(H,44,53)(H,45,51)(H,46,52)(H,47,54)/t29-,30-,31-,32-/m0/s1
InChIKeyZTXVWSCYHFXHHK-YDPTYEFTSA-N
MW763.94 g/mol
LogP2.06
Rot. Bonds7

About tert-butyl N-[(2S,5S,8S,23S)-5-benzyl-8-carbamoyl-3,6,14,17,24-pentaoxo-2-(2-phenylethyl)-1,4,7,13,18-pentazacyclotetracos-23-yl]carbamate

tert-butyl N-[(2S,5S,8S,23S)-5-benzyl-8-carbamoyl-3,6,14,17,24-pentaoxo-2-(2-phenylethyl)-1,4,7,13,18-pentazacyclotetracos-23-yl]carbamate (PubChem CID 10842848) has the molecular formula C40H57N7O8 and a molecular weight of 763.94 g/mol. Its IUPAC name is tert-butyl N-[(2S,5S,8S,23S)-5-benzyl-8-carbamoyl-3,6,14,17,24-pentaoxo-2-(2-phenylethyl)-1,4,7,13,18-pentazacyclotetracos-23-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,5S,8S,23S)-5-benzyl-8-carbamoyl-3,6,14,17,24-pentaoxo-2-(2-phenylethyl)-1,4,7,13,18-pentazacyclotetracos-23-yl]carbamate
PubChem CID10842848
Molecular FormulaC40H57N7O8
Molecular Weight763.94 g/mol
Exact Mass763.43
IUPAC Nametert-butyl N-[(2S,5S,8S,23S)-5-benzyl-8-carbamoyl-3,6,14,17,24-pentaoxo-2-(2-phenylethyl)-1,4,7,13,18-pentazacyclotetracos-23-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCNC(=O)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCc2ccccc2)NC1=O
InChIInChI=1S/C40H57N7O8/c1-40(2,3)55-39(54)47-30-19-11-13-25-43-34(49)23-22-33(48)42-24-12-10-18-29(35(41)50)44-38(53)32(26-28-16-8-5-9-17-28)46-37(52)31(45-36(30)51)21-20-27-14-6-4-7-15-27/h4-9,14-17,29-32H,10-13,18-26H2,1-3H3,(H2,41,50)(H,42,48)(H,43,49)(H,44,53)(H,45,51)(H,46,52)(H,47,54)/t29-,30-,31-,32-/m0/s1
InChIKeyZTXVWSCYHFXHHK-YDPTYEFTSA-N
XLogP2.06
TPSA226.92 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.94
LogP ≤ 52.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S,5S,8S,23S)-5-benzyl-8-carbamoyl-3,6,14,17,24-pentaoxo-2-(2-phenylethyl)-1,4,7,13,18-pentazacyclotetracos-23-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,5S,8S,23S)-5-benzyl-8-carbamoyl-3,6,14,17,24-pentaoxo-2-(2-phenylethyl)-1,4,7,13,18-pentazacyclotetracos-23-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,5S,8S,23S)-5-benzyl-8-carbamoyl-3,6,14,17,24-pentaoxo-2-(2-phenylethyl)-1,4,7,13,18-pentazacyclotetracos-23-yl]carbamate (CID 10842848) is tert-butyl N-[(2S,5S,8S,23S)-5-benzyl-8-carbamoyl-3,6,14,17,24-pentaoxo-2-(2-phenylethyl)-1,4,7,13,18-pentazacyclotetracos-23-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,5S,8S,23S)-5-benzyl-8-carbamoyl-3,6,14,17,24-pentaoxo-2-(2-phenylethyl)-1,4,7,13,18-pentazacyclotetracos-23-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,5S,8S,23S)-5-benzyl-8-carbamoyl-3,6,14,17,24-pentaoxo-2-(2-phenylethyl)-1,4,7,13,18-pentazacyclotetracos-23-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCCNC(=O)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCc2ccccc2)NC1=O.
What is the InChIKey of tert-butyl N-[(2S,5S,8S,23S)-5-benzyl-8-carbamoyl-3,6,14,17,24-pentaoxo-2-(2-phenylethyl)-1,4,7,13,18-pentazacyclotetracos-23-yl]carbamate?
The InChIKey is ZTXVWSCYHFXHHK-YDPTYEFTSA-N. The full InChI is InChI=1S/C40H57N7O8/c1-40(2,3)55-39(54)47-30-19-11-13-25-43-34(49)23-22-33(48)42-24-12-10-18-29(35(41)50)44-38(53)32(26-28-16-8-5-9-17-28)46-37(52)31(45-36(30)51)21-20-27-14-6-4-7-15-27/h4-9,14-17,29-32H,10-13,18-26H2,1-3H3,(H2,41,50)(H,42,48)(H,43,49)(H,44,53)(H,45,51)(H,46,52)(H,47,54)/t29-,30-,31-,32-/m0/s1.
What are the key properties of tert-butyl N-[(2S,5S,8S,23S)-5-benzyl-8-carbamoyl-3,6,14,17,24-pentaoxo-2-(2-phenylethyl)-1,4,7,13,18-pentazacyclotetracos-23-yl]carbamate?
tert-butyl N-[(2S,5S,8S,23S)-5-benzyl-8-carbamoyl-3,6,14,17,24-pentaoxo-2-(2-phenylethyl)-1,4,7,13,18-pentazacyclotetracos-23-yl]carbamate has a molecular weight of 763.94 g/mol, XLogP of 2.06, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,5S,8S,23S)-5-benzyl-8-carbamoyl-3,6,14,17,24-pentaoxo-2-(2-phenylethyl)-1,4,7,13,18-pentazacyclotetracos-23-yl]carbamate is sourced from PubChem (CID 10842848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).