(6R,9R,12S)-12-(aminomethyl)-6-[(4-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C28H38ClN5O4 — CID 11168753

IUPAC(6R,9R,12S)-12-(aminomethyl)-6-[(4-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(Cl)cc2)NCCOc2ccccc2CCCNC(=O)[C@H](CN)NC1=O
InChIInChI=1S/C28H38ClN5O4/c1-18(2)25-28(37)33-23(17-30)26(35)32-13-5-7-20-6-3-4-8-24(20)38-15-14-31-22(27(36)34-25)16-19-9-11-21(29)12-10-19/h3-4,6,8-12,18,22-23,25,31H,5,7,13-17,30H2,1-2H3,(H,32,35)(H,33,37)(H,34,36)/t22-,23+,25-/m1/s1
InChIKeyGIGOFXNPNLWMME-GIFXNVAJSA-N
MW544.10 g/mol
LogP1.57
Rot. Bonds4

About (6R,9R,12S)-12-(aminomethyl)-6-[(4-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(6R,9R,12S)-12-(aminomethyl)-6-[(4-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 11168753) has the molecular formula C28H38ClN5O4 and a molecular weight of 544.10 g/mol. Its IUPAC name is (6R,9R,12S)-12-(aminomethyl)-6-[(4-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

Compound Name(6R,9R,12S)-12-(aminomethyl)-6-[(4-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
PubChem CID11168753
Molecular FormulaC28H38ClN5O4
Molecular Weight544.10 g/mol
Exact Mass543.26
IUPAC Name(6R,9R,12S)-12-(aminomethyl)-6-[(4-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(Cl)cc2)NCCOc2ccccc2CCCNC(=O)[C@H](CN)NC1=O
InChIInChI=1S/C28H38ClN5O4/c1-18(2)25-28(37)33-23(17-30)26(35)32-13-5-7-20-6-3-4-8-24(20)38-15-14-31-22(27(36)34-25)16-19-9-11-21(29)12-10-19/h3-4,6,8-12,18,22-23,25,31H,5,7,13-17,30H2,1-2H3,(H,32,35)(H,33,37)(H,34,36)/t22-,23+,25-/m1/s1
InChIKeyGIGOFXNPNLWMME-GIFXNVAJSA-N
XLogP1.57
TPSA134.58 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.10
LogP ≤ 51.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (6R,9R,12S)-12-(aminomethyl)-6-[(4-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,9R,12S)-12-(aminomethyl)-6-[(4-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The IUPAC name of (6R,9R,12S)-12-(aminomethyl)-6-[(4-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 11168753) is (6R,9R,12S)-12-(aminomethyl)-6-[(4-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.
What is the SMILES notation for (6R,9R,12S)-12-(aminomethyl)-6-[(4-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The canonical SMILES for (6R,9R,12S)-12-(aminomethyl)-6-[(4-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(Cl)cc2)NCCOc2ccccc2CCCNC(=O)[C@H](CN)NC1=O.
What is the InChIKey of (6R,9R,12S)-12-(aminomethyl)-6-[(4-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The InChIKey is GIGOFXNPNLWMME-GIFXNVAJSA-N. The full InChI is InChI=1S/C28H38ClN5O4/c1-18(2)25-28(37)33-23(17-30)26(35)32-13-5-7-20-6-3-4-8-24(20)38-15-14-31-22(27(36)34-25)16-19-9-11-21(29)12-10-19/h3-4,6,8-12,18,22-23,25,31H,5,7,13-17,30H2,1-2H3,(H,32,35)(H,33,37)(H,34,36)/t22-,23+,25-/m1/s1.
What are the key properties of (6R,9R,12S)-12-(aminomethyl)-6-[(4-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
(6R,9R,12S)-12-(aminomethyl)-6-[(4-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione has a molecular weight of 544.10 g/mol, XLogP of 1.57, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R,12S)-12-(aminomethyl)-6-[(4-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is sourced from PubChem (CID 11168753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).