benzyl N-[(2S)-1-[[(1R,2S)-1-[(9S,12R)-8,11-dioxo-9-propan-2-yl-2-oxa-7,10,13-triazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-12-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C40H53N5O7 — CID 10818596

IUPACbenzyl N-[(2S)-1-[[(1R,2S)-1-[(9S,12R)-8,11-dioxo-9-propan-2-yl-2-oxa-7,10,13-triazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-12-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H]1NCc2ccc(cc2)OCCCCNC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C40H53N5O7/c1-26(2)33-37(47)41-21-11-12-22-51-31-19-17-29(18-20-31)24-42-35(39(49)44-33)36(46)32(23-28-13-7-5-8-14-28)43-38(48)34(27(3)4)45-40(50)52-25-30-15-9-6-10-16-30/h5-10,13-20,26-27,32-36,42,46H,11-12,21-25H2,1-4H3,(H,41,47)(H,43,48)(H,44,49)(H,45,50)/t32-,33-,34-,35+,36+/m0/s1
InChIKeySFYLJGNBGITWFY-YQYWCZHNSA-N
MW715.89 g/mol
LogP3.61
Rot. Bonds11

About benzyl N-[(2S)-1-[[(1R,2S)-1-[(9S,12R)-8,11-dioxo-9-propan-2-yl-2-oxa-7,10,13-triazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-12-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[(1R,2S)-1-[(9S,12R)-8,11-dioxo-9-propan-2-yl-2-oxa-7,10,13-triazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-12-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 10818596) has the molecular formula C40H53N5O7 and a molecular weight of 715.89 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(1R,2S)-1-[(9S,12R)-8,11-dioxo-9-propan-2-yl-2-oxa-7,10,13-triazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-12-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(1R,2S)-1-[(9S,12R)-8,11-dioxo-9-propan-2-yl-2-oxa-7,10,13-triazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-12-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID10818596
Molecular FormulaC40H53N5O7
Molecular Weight715.89 g/mol
Exact Mass715.39
IUPAC Namebenzyl N-[(2S)-1-[[(1R,2S)-1-[(9S,12R)-8,11-dioxo-9-propan-2-yl-2-oxa-7,10,13-triazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-12-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H]1NCc2ccc(cc2)OCCCCNC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C40H53N5O7/c1-26(2)33-37(47)41-21-11-12-22-51-31-19-17-29(18-20-31)24-42-35(39(49)44-33)36(46)32(23-28-13-7-5-8-14-28)43-38(48)34(27(3)4)45-40(50)52-25-30-15-9-6-10-16-30/h5-10,13-20,26-27,32-36,42,46H,11-12,21-25H2,1-4H3,(H,41,47)(H,43,48)(H,44,49)(H,45,50)/t32-,33-,34-,35+,36+/m0/s1
InChIKeySFYLJGNBGITWFY-YQYWCZHNSA-N
XLogP3.61
TPSA167.12 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.89
LogP ≤ 53.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-[[(1R,2S)-1-[(9S,12R)-8,11-dioxo-9-propan-2-yl-2-oxa-7,10,13-triazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-12-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(1R,2S)-1-[(9S,12R)-8,11-dioxo-9-propan-2-yl-2-oxa-7,10,13-triazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-12-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(1R,2S)-1-[(9S,12R)-8,11-dioxo-9-propan-2-yl-2-oxa-7,10,13-triazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-12-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 10818596) is benzyl N-[(2S)-1-[[(1R,2S)-1-[(9S,12R)-8,11-dioxo-9-propan-2-yl-2-oxa-7,10,13-triazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-12-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(1R,2S)-1-[(9S,12R)-8,11-dioxo-9-propan-2-yl-2-oxa-7,10,13-triazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-12-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(1R,2S)-1-[(9S,12R)-8,11-dioxo-9-propan-2-yl-2-oxa-7,10,13-triazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-12-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H]1NCc2ccc(cc2)OCCCCNC(=O)[C@H](C(C)C)NC1=O.
What is the InChIKey of benzyl N-[(2S)-1-[[(1R,2S)-1-[(9S,12R)-8,11-dioxo-9-propan-2-yl-2-oxa-7,10,13-triazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-12-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is SFYLJGNBGITWFY-YQYWCZHNSA-N. The full InChI is InChI=1S/C40H53N5O7/c1-26(2)33-37(47)41-21-11-12-22-51-31-19-17-29(18-20-31)24-42-35(39(49)44-33)36(46)32(23-28-13-7-5-8-14-28)43-38(48)34(27(3)4)45-40(50)52-25-30-15-9-6-10-16-30/h5-10,13-20,26-27,32-36,42,46H,11-12,21-25H2,1-4H3,(H,41,47)(H,43,48)(H,44,49)(H,45,50)/t32-,33-,34-,35+,36+/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(1R,2S)-1-[(9S,12R)-8,11-dioxo-9-propan-2-yl-2-oxa-7,10,13-triazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-12-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(1R,2S)-1-[(9S,12R)-8,11-dioxo-9-propan-2-yl-2-oxa-7,10,13-triazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-12-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 715.89 g/mol, XLogP of 3.61, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(1R,2S)-1-[(9S,12R)-8,11-dioxo-9-propan-2-yl-2-oxa-7,10,13-triazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-12-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 10818596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).