2-[[(6R,9R,12S)-6-[(3-methylphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine

C30H43N7O4 — CID 89080324

IUPAC2-[[(6R,9R,12S)-6-[(3-methylphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine
SMILESCc1cccc(C[C@H]2NCCOc3ccccc3CCCNC(=O)[C@H](CN=C(N)N)NC(=O)[C@@H](C(C)C)NC2=O)c1
InChIInChI=1S/C30H43N7O4/c1-19(2)26-29(40)36-24(18-35-30(31)32)27(38)34-13-7-11-22-10-4-5-12-25(22)41-15-14-33-23(28(39)37-26)17-21-9-6-8-20(3)16-21/h4-6,8-10,12,16,19,23-24,26,33H,7,11,13-15,17-18H2,1-3H3,(H,34,38)(H,36,40)(H,37,39)(H4,31,32,35)/t23-,24+,26-/m1/s1
InChIKeyMMSPWCARSDCEFN-RMTZWNOUSA-N
MW565.72 g/mol
LogP0.54
Rot. Bonds5

About 2-[[(6R,9R,12S)-6-[(3-methylphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine

2-[[(6R,9R,12S)-6-[(3-methylphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine (PubChem CID 89080324) has the molecular formula C30H43N7O4 and a molecular weight of 565.72 g/mol. Its IUPAC name is 2-[[(6R,9R,12S)-6-[(3-methylphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[[(6R,9R,12S)-6-[(3-methylphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine
PubChem CID89080324
Molecular FormulaC30H43N7O4
Molecular Weight565.72 g/mol
Exact Mass565.34
IUPAC Name2-[[(6R,9R,12S)-6-[(3-methylphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine
SMILESCc1cccc(C[C@H]2NCCOc3ccccc3CCCNC(=O)[C@H](CN=C(N)N)NC(=O)[C@@H](C(C)C)NC2=O)c1
InChIInChI=1S/C30H43N7O4/c1-19(2)26-29(40)36-24(18-35-30(31)32)27(38)34-13-7-11-22-10-4-5-12-25(22)41-15-14-33-23(28(39)37-26)17-21-9-6-8-20(3)16-21/h4-6,8-10,12,16,19,23-24,26,33H,7,11,13-15,17-18H2,1-3H3,(H,34,38)(H,36,40)(H,37,39)(H4,31,32,35)/t23-,24+,26-/m1/s1
InChIKeyMMSPWCARSDCEFN-RMTZWNOUSA-N
XLogP0.54
TPSA172.96 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 50.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[(6R,9R,12S)-6-[(3-methylphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine with MolForge

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Related Compounds

(6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-methylphenyl)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 70899280
2-[[(6S,9S,12S)-16-methyl-7,10,13-trioxo-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine
CID 11181210
(6R,9R,12S)-12-ethyl-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 59277980
(6R,9R,12S)-6-[(3-iodophenyl)methyl]-9-propan-2-yl-12-(pyrazol-1-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 70899297
(6R,9R,12S)-6-[(4-fluorophenyl)methyl]-12-(2-methylpropyl)-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 11421532
(6R,9R,12S)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-12-[2-(1,3-thiazol-2-yl)ethyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 59277940
(6R,9R,12S)-6-[(3-chlorophenyl)methyl]-10-hydroxy-12-(hydroxymethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione
CID 135291085
(6R,9R,12S)-12-[(2-hydroxyethylamino)methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 162559751
(6R,9R,12S)-6-[(4-chloro-3-iodophenyl)methyl]-12-(cyclopropylmethyl)-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 66596102
(6R,9R,12S)-9-propan-2-yl-12-propyl-6-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 59277947
(6R,9R,12S)-12-[[4-(methylamino)triazol-1-yl]methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 59277924
(6S,9S,12S)-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-8-methyl-12-[(3-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 70953551

Frequently Asked Questions

What is the IUPAC name of 2-[[(6R,9R,12S)-6-[(3-methylphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine?
The IUPAC name of 2-[[(6R,9R,12S)-6-[(3-methylphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine (CID 89080324) is 2-[[(6R,9R,12S)-6-[(3-methylphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine.
What is the SMILES notation for 2-[[(6R,9R,12S)-6-[(3-methylphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine?
The canonical SMILES for 2-[[(6R,9R,12S)-6-[(3-methylphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine is Cc1cccc(C[C@H]2NCCOc3ccccc3CCCNC(=O)[C@H](CN=C(N)N)NC(=O)[C@@H](C(C)C)NC2=O)c1.
What is the InChIKey of 2-[[(6R,9R,12S)-6-[(3-methylphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine?
The InChIKey is MMSPWCARSDCEFN-RMTZWNOUSA-N. The full InChI is InChI=1S/C30H43N7O4/c1-19(2)26-29(40)36-24(18-35-30(31)32)27(38)34-13-7-11-22-10-4-5-12-25(22)41-15-14-33-23(28(39)37-26)17-21-9-6-8-20(3)16-21/h4-6,8-10,12,16,19,23-24,26,33H,7,11,13-15,17-18H2,1-3H3,(H,34,38)(H,36,40)(H,37,39)(H4,31,32,35)/t23-,24+,26-/m1/s1.
What are the key properties of 2-[[(6R,9R,12S)-6-[(3-methylphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine?
2-[[(6R,9R,12S)-6-[(3-methylphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine has a molecular weight of 565.72 g/mol, XLogP of 0.54, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6R,9R,12S)-6-[(3-methylphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine is sourced from PubChem (CID 89080324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).