(3S,9S,12R)-3-benzyl-7,12-dimethyl-9-propan-2-yl-13-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone

C33H44N6O5 — CID 135103446

IUPAC(3S,9S,12R)-3-benzyl-7,12-dimethyl-9-propan-2-yl-13-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone
SMILESCC(C)[C@@H]1NC(=O)[C@@H](C)N(C(=O)[C@H]2Cc3ccccc3CN2)CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C1=O
InChIInChI=1S/C33H44N6O5/c1-21(2)29-33(44)38(4)20-28(40)36-26(17-23-11-6-5-7-12-23)31(42)34-15-10-16-39(22(3)30(41)37-29)32(43)27-18-24-13-8-9-14-25(24)19-35-27/h5-9,11-14,21-22,26-27,29,35H,10,15-20H2,1-4H3,(H,34,42)(H,36,40)(H,37,41)/t22-,26+,27-,29+/m1/s1
InChIKeySFRFGTUAYSJDKH-YXPSQANSSA-N
MW604.75 g/mol
LogP0.76
Rot. Bonds4

About (3S,9S,12R)-3-benzyl-7,12-dimethyl-9-propan-2-yl-13-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone

(3S,9S,12R)-3-benzyl-7,12-dimethyl-9-propan-2-yl-13-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone (PubChem CID 135103446) has the molecular formula C33H44N6O5 and a molecular weight of 604.75 g/mol. Its IUPAC name is (3S,9S,12R)-3-benzyl-7,12-dimethyl-9-propan-2-yl-13-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,9S,12R)-3-benzyl-7,12-dimethyl-9-propan-2-yl-13-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone
PubChem CID135103446
Molecular FormulaC33H44N6O5
Molecular Weight604.75 g/mol
Exact Mass604.34
IUPAC Name(3S,9S,12R)-3-benzyl-7,12-dimethyl-9-propan-2-yl-13-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone
SMILESCC(C)[C@@H]1NC(=O)[C@@H](C)N(C(=O)[C@H]2Cc3ccccc3CN2)CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C1=O
InChIInChI=1S/C33H44N6O5/c1-21(2)29-33(44)38(4)20-28(40)36-26(17-23-11-6-5-7-12-23)31(42)34-15-10-16-39(22(3)30(41)37-29)32(43)27-18-24-13-8-9-14-25(24)19-35-27/h5-9,11-14,21-22,26-27,29,35H,10,15-20H2,1-4H3,(H,34,42)(H,36,40)(H,37,41)/t22-,26+,27-,29+/m1/s1
InChIKeySFRFGTUAYSJDKH-YXPSQANSSA-N
XLogP0.76
TPSA139.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.75
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S,9S,12R)-3-benzyl-7,12-dimethyl-9-propan-2-yl-13-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone with MolForge

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Related Compounds

(3S,9S,12R)-3-benzyl-7,12-dimethyl-13-(4-methylpentanoyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone
CID 135118448
(3S,9S,12R)-3-benzyl-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone
CID 135120024
(3S,9S,12R)-3-benzyl-7,12-dimethyl-13-[3-(2-methylpyrazol-3-yl)propanoyl]-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone
CID 135101577
(3S,9S,12R)-3-benzyl-13-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone
CID 135087974
10-benzyl-4-butan-2-yl-6,7-dimethyl-3,6,9,12-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-5,8,11-trione
CID 134150696
(3S,6S,9S)-3-benzyl-6,7-dimethyl-13-(1-methylpiperidine-4-carbonyl)-9-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131919608
N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-methylpentanamide
CID 135104199
N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-2-methoxyacetamide
CID 135104765
N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
CID 135116515
3-ethyl-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one
CID 104896515
(1R,9aR)-N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide
CID 135092491
(3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[(2S)-pyrrolidine-2-carbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131904985

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12R)-3-benzyl-7,12-dimethyl-9-propan-2-yl-13-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone?
The IUPAC name of (3S,9S,12R)-3-benzyl-7,12-dimethyl-9-propan-2-yl-13-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone (CID 135103446) is (3S,9S,12R)-3-benzyl-7,12-dimethyl-9-propan-2-yl-13-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,9S,12R)-3-benzyl-7,12-dimethyl-9-propan-2-yl-13-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,9S,12R)-3-benzyl-7,12-dimethyl-9-propan-2-yl-13-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone is CC(C)[C@@H]1NC(=O)[C@@H](C)N(C(=O)[C@H]2Cc3ccccc3CN2)CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C1=O.
What is the InChIKey of (3S,9S,12R)-3-benzyl-7,12-dimethyl-9-propan-2-yl-13-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone?
The InChIKey is SFRFGTUAYSJDKH-YXPSQANSSA-N. The full InChI is InChI=1S/C33H44N6O5/c1-21(2)29-33(44)38(4)20-28(40)36-26(17-23-11-6-5-7-12-23)31(42)34-15-10-16-39(22(3)30(41)37-29)32(43)27-18-24-13-8-9-14-25(24)19-35-27/h5-9,11-14,21-22,26-27,29,35H,10,15-20H2,1-4H3,(H,34,42)(H,36,40)(H,37,41)/t22-,26+,27-,29+/m1/s1.
What are the key properties of (3S,9S,12R)-3-benzyl-7,12-dimethyl-9-propan-2-yl-13-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone?
(3S,9S,12R)-3-benzyl-7,12-dimethyl-9-propan-2-yl-13-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone has a molecular weight of 604.75 g/mol, XLogP of 0.76, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,12R)-3-benzyl-7,12-dimethyl-9-propan-2-yl-13-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone is sourced from PubChem (CID 135103446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).