(8S,10R)-N-(1-amino-1,2-dioxohexan-3-yl)-5-cyclohexyl-12,12-dimethyl-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide

C33H48N4O7 — CID 58766414

IUPAC(8S,10R)-N-(1-amino-1,2-dioxohexan-3-yl)-5-cyclohexyl-12,12-dimethyl-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide

SMILESCCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)C(C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCC(C)(C)O2)C(=O)C(N)=O

InChIInChI=1S/C33H48N4O7/c1-4-10-25(29(39)30(34)40)35-31(41)26-19-24-20-37(26)32(42)28(22-12-6-5-7-13-22)36-27(38)18-21-11-8-14-23(17-21)43-16-9-15-33(2,3)44-24/h8,11,14,17,22,24-26,28H,4-7,9-10,12-13,15-16,18-20H2,1-3H3,(H2,34,40)(H,35,41)(H,36,38)/t24-,25?,26+,28?/m1/s1

InChIKeyAGMGCRCJKWEZPK-RCWLBROPSA-N

MW612.77 g/mol

LogP2.57

Rot. Bonds7

About (8S,10R)-N-(1-amino-1,2-dioxohexan-3-yl)-5-cyclohexyl-12,12-dimethyl-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide

(8S,10R)-N-(1-amino-1,2-dioxohexan-3-yl)-5-cyclohexyl-12,12-dimethyl-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide (PubChem CID 58766414) has the molecular formula C33H48N4O7 and a molecular weight of 612.77 g/mol. Its IUPAC name is (8S,10R)-N-(1-amino-1,2-dioxohexan-3-yl)-5-cyclohexyl-12,12-dimethyl-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide.

Molecular Properties

Compound Name	(8S,10R)-N-(1-amino-1,2-dioxohexan-3-yl)-5-cyclohexyl-12,12-dimethyl-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide
PubChem CID	58766414
Molecular Formula	C33H48N4O7
Molecular Weight	612.77 g/mol
Exact Mass	612.35
IUPAC Name	(8S,10R)-N-(1-amino-1,2-dioxohexan-3-yl)-5-cyclohexyl-12,12-dimethyl-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide
SMILES	CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)C(C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCC(C)(C)O2)C(=O)C(N)=O
InChI	InChI=1S/C33H48N4O7/c1-4-10-25(29(39)30(34)40)35-31(41)26-19-24-20-37(26)32(42)28(22-12-6-5-7-13-22)36-27(38)18-21-11-8-14-23(17-21)43-16-9-15-33(2,3)44-24/h8,11,14,17,22,24-26,28H,4-7,9-10,12-13,15-16,18-20H2,1-3H3,(H2,34,40)(H,35,41)(H,36,38)/t24-,25?,26+,28?/m1/s1
InChIKey	AGMGCRCJKWEZPK-RCWLBROPSA-N
XLogP	2.57
TPSA	157.13 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.77
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (8S,10R)-N-(1-amino-1,2-dioxohexan-3-yl)-5-cyclohexyl-12,12-dimethyl-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide?

The IUPAC name of (8S,10R)-N-(1-amino-1,2-dioxohexan-3-yl)-5-cyclohexyl-12,12-dimethyl-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide (CID 58766414) is (8S,10R)-N-(1-amino-1,2-dioxohexan-3-yl)-5-cyclohexyl-12,12-dimethyl-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide.

What is the SMILES notation for (8S,10R)-N-(1-amino-1,2-dioxohexan-3-yl)-5-cyclohexyl-12,12-dimethyl-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide?

The canonical SMILES for (8S,10R)-N-(1-amino-1,2-dioxohexan-3-yl)-5-cyclohexyl-12,12-dimethyl-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide is CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)C(C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCC(C)(C)O2)C(=O)C(N)=O.

What is the InChIKey of (8S,10R)-N-(1-amino-1,2-dioxohexan-3-yl)-5-cyclohexyl-12,12-dimethyl-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide?

The InChIKey is AGMGCRCJKWEZPK-RCWLBROPSA-N. The full InChI is InChI=1S/C33H48N4O7/c1-4-10-25(29(39)30(34)40)35-31(41)26-19-24-20-37(26)32(42)28(22-12-6-5-7-13-22)36-27(38)18-21-11-8-14-23(17-21)43-16-9-15-33(2,3)44-24/h8,11,14,17,22,24-26,28H,4-7,9-10,12-13,15-16,18-20H2,1-3H3,(H2,34,40)(H,35,41)(H,36,38)/t24-,25?,26+,28?/m1/s1.

What are the key properties of (8S,10R)-N-(1-amino-1,2-dioxohexan-3-yl)-5-cyclohexyl-12,12-dimethyl-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide?

(8S,10R)-N-(1-amino-1,2-dioxohexan-3-yl)-5-cyclohexyl-12,12-dimethyl-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide has a molecular weight of 612.77 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,10R)-N-(1-amino-1,2-dioxohexan-3-yl)-5-cyclohexyl-12,12-dimethyl-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide is sourced from PubChem (CID 58766414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).