(2S,3S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylpentanamide

C35H47N5O5 — CID 163186108

IUPAC(2S,3S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylpentanamide
SMILESCC[C@H](C)[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2Oc3ccc(cc3)/C=C\NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]21)C(C)C)N(C)C
InChIInChI=1S/C35H47N5O5/c1-7-23(4)30(39(5)6)33(42)38-29(22(2)3)35(44)40-20-18-28-31(40)34(43)37-27(21-25-11-9-8-10-12-25)32(41)36-19-17-24-13-15-26(45-28)16-14-24/h8-17,19,22-23,27-31H,7,18,20-21H2,1-6H3,(H,36,41)(H,37,43)(H,38,42)/b19-17-/t23-,27+,28-,29-,30-,31-/m0/s1
InChIKeyWUCBFSOLOVAHQC-FKXXFITJSA-N
MW617.79 g/mol
LogP2.98
Rot. Bonds9

About (2S,3S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylpentanamide

(2S,3S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylpentanamide (PubChem CID 163186108) has the molecular formula C35H47N5O5 and a molecular weight of 617.79 g/mol. Its IUPAC name is (2S,3S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylpentanamide
PubChem CID163186108
Molecular FormulaC35H47N5O5
Molecular Weight617.79 g/mol
Exact Mass617.36
IUPAC Name(2S,3S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylpentanamide
SMILESCC[C@H](C)[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2Oc3ccc(cc3)/C=C\NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]21)C(C)C)N(C)C
InChIInChI=1S/C35H47N5O5/c1-7-23(4)30(39(5)6)33(42)38-29(22(2)3)35(44)40-20-18-28-31(40)34(43)37-27(21-25-11-9-8-10-12-25)32(41)36-19-17-24-13-15-26(45-28)16-14-24/h8-17,19,22-23,27-31H,7,18,20-21H2,1-6H3,(H,36,41)(H,37,43)(H,38,42)/b19-17-/t23-,27+,28-,29-,30-,31-/m0/s1
InChIKeyWUCBFSOLOVAHQC-FKXXFITJSA-N
XLogP2.98
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.79
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylpentanamide?
The IUPAC name of (2S,3S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylpentanamide (CID 163186108) is (2S,3S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylpentanamide?
The canonical SMILES for (2S,3S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylpentanamide is CC[C@H](C)[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2Oc3ccc(cc3)/C=C\NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]21)C(C)C)N(C)C.
What is the InChIKey of (2S,3S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylpentanamide?
The InChIKey is WUCBFSOLOVAHQC-FKXXFITJSA-N. The full InChI is InChI=1S/C35H47N5O5/c1-7-23(4)30(39(5)6)33(42)38-29(22(2)3)35(44)40-20-18-28-31(40)34(43)37-27(21-25-11-9-8-10-12-25)32(41)36-19-17-24-13-15-26(45-28)16-14-24/h8-17,19,22-23,27-31H,7,18,20-21H2,1-6H3,(H,36,41)(H,37,43)(H,38,42)/b19-17-/t23-,27+,28-,29-,30-,31-/m0/s1.
What are the key properties of (2S,3S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylpentanamide?
(2S,3S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylpentanamide has a molecular weight of 617.79 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylpentanamide is sourced from PubChem (CID 163186108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).