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

C39H51N5O8 — CID 11672116

IUPAC(7R,9S,12S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-cyclohexyl-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)OCCCO2)C(=O)C(=O)NCC(=O)NCc1ccccc1
InChIInChI=1S/C39H51N5O8/c1-2-11-31(36(47)38(49)41-24-34(46)40-23-26-12-5-3-6-13-26)42-37(48)32-22-30-25-44(32)39(50)35(28-15-7-4-8-16-28)43-33(45)21-27-14-9-17-29(20-27)51-18-10-19-52-30/h3,5-6,9,12-14,17,20,28,30-32,35H,2,4,7-8,10-11,15-16,18-19,21-25H2,1H3,(H,40,46)(H,41,49)(H,42,48)(H,43,45)/t30-,31?,32+,35+/m1/s1
InChIKeyAHSYHQYROHPSRF-QTWNWOHFSA-N
MW717.86 g/mol
LogP2.35
Rot. Bonds11

About (7R,9S,12S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-cyclohexyl-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-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 11672116) has the molecular formula C39H51N5O8 and a molecular weight of 717.86 g/mol. Its IUPAC name is (7R,9S,12S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-cyclohexyl-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-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide
PubChem CID11672116
Molecular FormulaC39H51N5O8
Molecular Weight717.86 g/mol
Exact Mass717.37
IUPAC Name(7R,9S,12S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-cyclohexyl-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)OCCCO2)C(=O)C(=O)NCC(=O)NCc1ccccc1
InChIInChI=1S/C39H51N5O8/c1-2-11-31(36(47)38(49)41-24-34(46)40-23-26-12-5-3-6-13-26)42-37(48)32-22-30-25-44(32)39(50)35(28-15-7-4-8-16-28)43-33(45)21-27-14-9-17-29(20-27)51-18-10-19-52-30/h3,5-6,9,12-14,17,20,28,30-32,35H,2,4,7-8,10-11,15-16,18-19,21-25H2,1H3,(H,40,46)(H,41,49)(H,42,48)(H,43,45)/t30-,31?,32+,35+/m1/s1
InChIKeyAHSYHQYROHPSRF-QTWNWOHFSA-N
XLogP2.35
TPSA172.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.86
LogP ≤ 52.35
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-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-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-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide (CID 11672116) is (7R,9S,12S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-cyclohexyl-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-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-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)OCCCO2)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-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 AHSYHQYROHPSRF-QTWNWOHFSA-N. The full InChI is InChI=1S/C39H51N5O8/c1-2-11-31(36(47)38(49)41-24-34(46)40-23-26-12-5-3-6-13-26)42-37(48)32-22-30-25-44(32)39(50)35(28-15-7-4-8-16-28)43-33(45)21-27-14-9-17-29(20-27)51-18-10-19-52-30/h3,5-6,9,12-14,17,20,28,30-32,35H,2,4,7-8,10-11,15-16,18-19,21-25H2,1H3,(H,40,46)(H,41,49)(H,42,48)(H,43,45)/t30-,31?,32+,35+/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-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-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 717.86 g/mol, XLogP of 2.35, 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-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 11672116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).