(3S,10S,13S,16S,19S)-16-benzyl-13-[(2S)-butan-2-yl]-11,14-dimethyl-3,10-bis(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone

C37H57N5O7 — CID 10078314

IUPAC(3S,10S,13S,16S,19S)-16-benzyl-13-[(2S)-butan-2-yl]-11,14-dimethyl-3,10-bis(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
SMILESCC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)NCCC(=O)O[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C
InChIInChI=1S/C37H57N5O7/c1-9-25(6)32-37(48)40(7)29(20-23(2)3)33(44)38-18-17-31(43)49-30(21-24(4)5)36(47)42-19-13-16-28(42)34(45)39-27(35(46)41(32)8)22-26-14-11-10-12-15-26/h10-12,14-15,23-25,27-30,32H,9,13,16-22H2,1-8H3,(H,38,44)(H,39,45)/t25-,27-,28-,29-,30-,32-/m0/s1
InChIKeyMDOMEJMFUHIERW-KZECFEFESA-N
MW683.89 g/mol
LogP2.93
Rot. Bonds8

About (3S,10S,13S,16S,19S)-16-benzyl-13-[(2S)-butan-2-yl]-11,14-dimethyl-3,10-bis(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone

(3S,10S,13S,16S,19S)-16-benzyl-13-[(2S)-butan-2-yl]-11,14-dimethyl-3,10-bis(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone (PubChem CID 10078314) has the molecular formula C37H57N5O7 and a molecular weight of 683.89 g/mol. Its IUPAC name is (3S,10S,13S,16S,19S)-16-benzyl-13-[(2S)-butan-2-yl]-11,14-dimethyl-3,10-bis(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone.

Molecular Properties

Compound Name(3S,10S,13S,16S,19S)-16-benzyl-13-[(2S)-butan-2-yl]-11,14-dimethyl-3,10-bis(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
PubChem CID10078314
Molecular FormulaC37H57N5O7
Molecular Weight683.89 g/mol
Exact Mass683.43
IUPAC Name(3S,10S,13S,16S,19S)-16-benzyl-13-[(2S)-butan-2-yl]-11,14-dimethyl-3,10-bis(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
SMILESCC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)NCCC(=O)O[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C
InChIInChI=1S/C37H57N5O7/c1-9-25(6)32-37(48)40(7)29(20-23(2)3)33(44)38-18-17-31(43)49-30(21-24(4)5)36(47)42-19-13-16-28(42)34(45)39-27(35(46)41(32)8)22-26-14-11-10-12-15-26/h10-12,14-15,23-25,27-30,32H,9,13,16-22H2,1-8H3,(H,38,44)(H,39,45)/t25-,27-,28-,29-,30-,32-/m0/s1
InChIKeyMDOMEJMFUHIERW-KZECFEFESA-N
XLogP2.93
TPSA145.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.89
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,10S,13S,16S,19S)-16-benzyl-13-[(2S)-butan-2-yl]-11,14-dimethyl-3,10-bis(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,10S,13S,16S,19S)-16-benzyl-13-[(2S)-butan-2-yl]-11,14-dimethyl-3,10-bis(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?
The IUPAC name of (3S,10S,13S,16S,19S)-16-benzyl-13-[(2S)-butan-2-yl]-11,14-dimethyl-3,10-bis(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone (CID 10078314) is (3S,10S,13S,16S,19S)-16-benzyl-13-[(2S)-butan-2-yl]-11,14-dimethyl-3,10-bis(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone.
What is the SMILES notation for (3S,10S,13S,16S,19S)-16-benzyl-13-[(2S)-butan-2-yl]-11,14-dimethyl-3,10-bis(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?
The canonical SMILES for (3S,10S,13S,16S,19S)-16-benzyl-13-[(2S)-butan-2-yl]-11,14-dimethyl-3,10-bis(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone is CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)NCCC(=O)O[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C.
What is the InChIKey of (3S,10S,13S,16S,19S)-16-benzyl-13-[(2S)-butan-2-yl]-11,14-dimethyl-3,10-bis(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?
The InChIKey is MDOMEJMFUHIERW-KZECFEFESA-N. The full InChI is InChI=1S/C37H57N5O7/c1-9-25(6)32-37(48)40(7)29(20-23(2)3)33(44)38-18-17-31(43)49-30(21-24(4)5)36(47)42-19-13-16-28(42)34(45)39-27(35(46)41(32)8)22-26-14-11-10-12-15-26/h10-12,14-15,23-25,27-30,32H,9,13,16-22H2,1-8H3,(H,38,44)(H,39,45)/t25-,27-,28-,29-,30-,32-/m0/s1.
What are the key properties of (3S,10S,13S,16S,19S)-16-benzyl-13-[(2S)-butan-2-yl]-11,14-dimethyl-3,10-bis(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?
(3S,10S,13S,16S,19S)-16-benzyl-13-[(2S)-butan-2-yl]-11,14-dimethyl-3,10-bis(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone has a molecular weight of 683.89 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10S,13S,16S,19S)-16-benzyl-13-[(2S)-butan-2-yl]-11,14-dimethyl-3,10-bis(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone is sourced from PubChem (CID 10078314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).