(7R,9S,12S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-cyclohexyl-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide

C41H55N5O8 — CID 11672192

IUPAC(7R,9S,12S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-cyclohexyl-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide
SMILESCCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)NCc1ccccc1
InChIInChI=1S/C41H55N5O8/c1-4-12-32(37(49)39(51)43-25-35(48)42-24-27-13-7-5-8-14-27)44-38(50)33-23-31-26-46(33)40(52)36(29-16-9-6-10-17-29)45-34(47)22-28-15-11-18-30(21-28)53-20-19-41(2,3)54-31/h5,7-8,11,13-15,18,21,29,31-33,36H,4,6,9-10,12,16-17,19-20,22-26H2,1-3H3,(H,42,48)(H,43,51)(H,44,50)(H,45,47)/t31-,32?,33+,36+/m1/s1
InChIKeyCNEAWBWFDBHWQR-JOQKKFQASA-N
MW745.92 g/mol
LogP3.13
Rot. Bonds11

About (7R,9S,12S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-cyclohexyl-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide

(7R,9S,12S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-cyclohexyl-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide (PubChem CID 11672192) has the molecular formula C41H55N5O8 and a molecular weight of 745.92 g/mol. Its IUPAC name is (7R,9S,12S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-cyclohexyl-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide.

Molecular Properties

Compound Name(7R,9S,12S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-cyclohexyl-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide
PubChem CID11672192
Molecular FormulaC41H55N5O8
Molecular Weight745.92 g/mol
Exact Mass745.41
IUPAC Name(7R,9S,12S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-cyclohexyl-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide
SMILESCCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)NCc1ccccc1
InChIInChI=1S/C41H55N5O8/c1-4-12-32(37(49)39(51)43-25-35(48)42-24-27-13-7-5-8-14-27)44-38(50)33-23-31-26-46(33)40(52)36(29-16-9-6-10-17-29)45-34(47)22-28-15-11-18-30(21-28)53-20-19-41(2,3)54-31/h5,7-8,11,13-15,18,21,29,31-33,36H,4,6,9-10,12,16-17,19-20,22-26H2,1-3H3,(H,42,48)(H,43,51)(H,44,50)(H,45,47)/t31-,32?,33+,36+/m1/s1
InChIKeyCNEAWBWFDBHWQR-JOQKKFQASA-N
XLogP3.13
TPSA172.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.92
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (7R,9S,12S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-cyclohexyl-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,9S,12S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-cyclohexyl-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide?
The IUPAC name of (7R,9S,12S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-cyclohexyl-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide (CID 11672192) is (7R,9S,12S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-cyclohexyl-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide.
What is the SMILES notation for (7R,9S,12S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-cyclohexyl-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide?
The canonical SMILES for (7R,9S,12S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-cyclohexyl-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide is CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)NCc1ccccc1.
What is the InChIKey of (7R,9S,12S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-cyclohexyl-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide?
The InChIKey is CNEAWBWFDBHWQR-JOQKKFQASA-N. The full InChI is InChI=1S/C41H55N5O8/c1-4-12-32(37(49)39(51)43-25-35(48)42-24-27-13-7-5-8-14-27)44-38(50)33-23-31-26-46(33)40(52)36(29-16-9-6-10-17-29)45-34(47)22-28-15-11-18-30(21-28)53-20-19-41(2,3)54-31/h5,7-8,11,13-15,18,21,29,31-33,36H,4,6,9-10,12,16-17,19-20,22-26H2,1-3H3,(H,42,48)(H,43,51)(H,44,50)(H,45,47)/t31-,32?,33+,36+/m1/s1.
What are the key properties of (7R,9S,12S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-cyclohexyl-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide?
(7R,9S,12S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-cyclohexyl-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide has a molecular weight of 745.92 g/mol, XLogP of 3.13, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9S,12S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-cyclohexyl-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide is sourced from PubChem (CID 11672192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).