(3S,18S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carboxamide

C40H53N5O7 — CID 11534974

IUPAC(3S,18S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carboxamide
SMILESCCCC(NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCCCCCO3)C(=O)C(=O)NCC(=O)NCc1ccccc1
InChIInChI=1S/C40H53N5O7/c1-2-13-32(37(48)39(50)42-25-35(47)41-24-27-14-7-5-8-15-27)43-38(49)33-23-29-19-20-31-22-30(29)26-45(33)40(51)36(28-16-9-6-10-17-28)44-34(46)18-11-3-4-12-21-52-31/h5,7-8,14-15,19-20,22,28,32-33,36H,2-4,6,9-13,16-18,21,23-26H2,1H3,(H,41,47)(H,42,50)(H,43,49)(H,44,46)/t32?,33-,36-/m0/s1
InChIKeyNKGFEACAPRMRSA-OREWIGCKSA-N
MW715.89 g/mol
LogP3.63
Rot. Bonds11

About (3S,18S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carboxamide

(3S,18S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carboxamide (PubChem CID 11534974) has the molecular formula C40H53N5O7 and a molecular weight of 715.89 g/mol. Its IUPAC name is (3S,18S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carboxamide.

Molecular Properties

Compound Name(3S,18S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carboxamide
PubChem CID11534974
Molecular FormulaC40H53N5O7
Molecular Weight715.89 g/mol
Exact Mass715.39
IUPAC Name(3S,18S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carboxamide
SMILESCCCC(NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCCCCCO3)C(=O)C(=O)NCC(=O)NCc1ccccc1
InChIInChI=1S/C40H53N5O7/c1-2-13-32(37(48)39(50)42-25-35(47)41-24-27-14-7-5-8-15-27)43-38(49)33-23-29-19-20-31-22-30(29)26-45(33)40(51)36(28-16-9-6-10-17-28)44-34(46)18-11-3-4-12-21-52-31/h5,7-8,14-15,19-20,22,28,32-33,36H,2-4,6,9-13,16-18,21,23-26H2,1H3,(H,41,47)(H,42,50)(H,43,49)(H,44,46)/t32?,33-,36-/m0/s1
InChIKeyNKGFEACAPRMRSA-OREWIGCKSA-N
XLogP3.63
TPSA163.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.89
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,18S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,18S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carboxamide?
The IUPAC name of (3S,18S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carboxamide (CID 11534974) is (3S,18S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carboxamide.
What is the SMILES notation for (3S,18S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carboxamide?
The canonical SMILES for (3S,18S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carboxamide is CCCC(NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCCCCCO3)C(=O)C(=O)NCC(=O)NCc1ccccc1.
What is the InChIKey of (3S,18S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carboxamide?
The InChIKey is NKGFEACAPRMRSA-OREWIGCKSA-N. The full InChI is InChI=1S/C40H53N5O7/c1-2-13-32(37(48)39(50)42-25-35(47)41-24-27-14-7-5-8-15-27)43-38(49)33-23-29-19-20-31-22-30(29)26-45(33)40(51)36(28-16-9-6-10-17-28)44-34(46)18-11-3-4-12-21-52-31/h5,7-8,14-15,19-20,22,28,32-33,36H,2-4,6,9-13,16-18,21,23-26H2,1H3,(H,41,47)(H,42,50)(H,43,49)(H,44,46)/t32?,33-,36-/m0/s1.
What are the key properties of (3S,18S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carboxamide?
(3S,18S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carboxamide has a molecular weight of 715.89 g/mol, XLogP of 3.63, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,18S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carboxamide is sourced from PubChem (CID 11534974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).