(10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 3-[2-[[2-[4-[3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]triazol-1-yl]acetyl]amino]ethylcarbamoyl]benzoate

C75H76N14O9 — CID 123758728

IUPAC(10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 3-[2-[[2-[4-[3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]triazol-1-yl]acetyl]amino]ethylcarbamoyl]benzoate
SMILESCCc1c2c(nc3ccc(OC(=O)c4cccc(C(=O)NCCNC(=O)Cn5cc(CCC(=O)NCCCCOc6cc(CN(Cc7ccccn7)Cc7ccccn7)cc(CN(Cc7ccccn7)Cc7ccccn7)c6)nn5)c4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3CC
InChIInChI=1S/C75H76N14O9/c1-3-61-64-38-59(23-24-67(64)83-71-65(61)47-89-68(71)39-63-62(4-2)75(95)97-49-66(63)73(89)93)98-74(94)53-17-15-16-52(37-53)72(92)82-32-31-81-70(91)48-88-46-58(84-85-88)22-25-69(90)80-30-13-14-33-96-60-35-50(40-86(42-54-18-5-9-26-76-54)43-55-19-6-10-27-77-55)34-51(36-60)41-87(44-56-20-7-11-28-78-56)45-57-21-8-12-29-79-57/h5-12,15-21,23-24,26-29,34-39,46,62H,3-4,13-14,22,25,30-33,40-45,47-49H2,1-2H3,(H,80,90)(H,81,91)(H,82,92)
InChIKeyTXBWJAMADPEKAW-UHFFFAOYSA-N
MW1317.52 g/mol
LogP8.79
Rot. Bonds31

About (10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 3-[2-[[2-[4-[3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]triazol-1-yl]acetyl]amino]ethylcarbamoyl]benzoate

(10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 3-[2-[[2-[4-[3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]triazol-1-yl]acetyl]amino]ethylcarbamoyl]benzoate (PubChem CID 123758728) has the molecular formula C75H76N14O9 and a molecular weight of 1317.52 g/mol. Its IUPAC name is (10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 3-[2-[[2-[4-[3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]triazol-1-yl]acetyl]amino]ethylcarbamoyl]benzoate.

Molecular Properties

Compound Name(10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 3-[2-[[2-[4-[3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]triazol-1-yl]acetyl]amino]ethylcarbamoyl]benzoate
PubChem CID123758728
Molecular FormulaC75H76N14O9
Molecular Weight1317.52 g/mol
Exact Mass1316.59
IUPAC Name(10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 3-[2-[[2-[4-[3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]triazol-1-yl]acetyl]amino]ethylcarbamoyl]benzoate
SMILESCCc1c2c(nc3ccc(OC(=O)c4cccc(C(=O)NCCNC(=O)Cn5cc(CCC(=O)NCCCCOc6cc(CN(Cc7ccccn7)Cc7ccccn7)cc(CN(Cc7ccccn7)Cc7ccccn7)c6)nn5)c4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3CC
InChIInChI=1S/C75H76N14O9/c1-3-61-64-38-59(23-24-67(64)83-71-65(61)47-89-68(71)39-63-62(4-2)75(95)97-49-66(63)73(89)93)98-74(94)53-17-15-16-52(37-53)72(92)82-32-31-81-70(91)48-88-46-58(84-85-88)22-25-69(90)80-30-13-14-33-96-60-35-50(40-86(42-54-18-5-9-26-76-54)43-55-19-6-10-27-77-55)34-51(36-60)41-87(44-56-20-7-11-28-78-56)45-57-21-8-12-29-79-57/h5-12,15-21,23-24,26-29,34-39,46,62H,3-4,13-14,22,25,30-33,40-45,47-49H2,1-2H3,(H,80,90)(H,81,91)(H,82,92)
InChIKeyTXBWJAMADPEKAW-UHFFFAOYSA-N
XLogP8.79
TPSA272.77 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds31
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001317.52
LogP ≤ 58.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 3-[2-[[2-[4-[3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]triazol-1-yl]acetyl]amino]ethylcarbamoyl]benzoate with MolForge

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Related Compounds

SB-Fap-11
CID 165399846
(10,19-Diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate
CID 144964351
2-[4,7-bis(carboxymethyl)-10-[2-[2-[[(2S)-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]hexanoyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 172512810
2-[4,7-bis(carboxymethyl)-10-[2-[2-[[(2S)-4-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 172512862
5-[2-[[6-[4-[3-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]hexanoyl]amino]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 174185912
tert-butyl 2-[4-[2-[3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 175574212
2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propyl-(piperidin-4-ylmethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 175574220
tert-butyl 4-[3-[4-[[2-[(2S)-2-[2-(benzotriazol-1-ylmethylamino)-2-oxoacetyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate
CID 176215125
N-[2-[(2S)-2-[2-(benzotriazol-1-ylmethylamino)-2-oxoacetyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]quinoline-4-carboxamide iodide
CID 176215179
N-[2-[(2S)-2-[2-(benzotriazol-1-ylmethylamino)-2-oxoacetyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(3-piperidin-1-ylpropoxy)quinoline-4-carboxamide
CID 176215189
2-[4-[2-[4-[3-[4-[[2-[2-[2-(Benzotriazol-1-yl)-2-oxoacetyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzo[h]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 177168595
SB-Fap-09
CID 172512829

Frequently Asked Questions

What is the IUPAC name of (10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 3-[2-[[2-[4-[3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]triazol-1-yl]acetyl]amino]ethylcarbamoyl]benzoate?
The IUPAC name of (10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 3-[2-[[2-[4-[3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]triazol-1-yl]acetyl]amino]ethylcarbamoyl]benzoate (CID 123758728) is (10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 3-[2-[[2-[4-[3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]triazol-1-yl]acetyl]amino]ethylcarbamoyl]benzoate.
What is the SMILES notation for (10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 3-[2-[[2-[4-[3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]triazol-1-yl]acetyl]amino]ethylcarbamoyl]benzoate?
The canonical SMILES for (10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 3-[2-[[2-[4-[3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]triazol-1-yl]acetyl]amino]ethylcarbamoyl]benzoate is CCc1c2c(nc3ccc(OC(=O)c4cccc(C(=O)NCCNC(=O)Cn5cc(CCC(=O)NCCCCOc6cc(CN(Cc7ccccn7)Cc7ccccn7)cc(CN(Cc7ccccn7)Cc7ccccn7)c6)nn5)c4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3CC.
What is the InChIKey of (10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 3-[2-[[2-[4-[3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]triazol-1-yl]acetyl]amino]ethylcarbamoyl]benzoate?
The InChIKey is TXBWJAMADPEKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H76N14O9/c1-3-61-64-38-59(23-24-67(64)83-71-65(61)47-89-68(71)39-63-62(4-2)75(95)97-49-66(63)73(89)93)98-74(94)53-17-15-16-52(37-53)72(92)82-32-31-81-70(91)48-88-46-58(84-85-88)22-25-69(90)80-30-13-14-33-96-60-35-50(40-86(42-54-18-5-9-26-76-54)43-55-19-6-10-27-77-55)34-51(36-60)41-87(44-56-20-7-11-28-78-56)45-57-21-8-12-29-79-57/h5-12,15-21,23-24,26-29,34-39,46,62H,3-4,13-14,22,25,30-33,40-45,47-49H2,1-2H3,(H,80,90)(H,81,91)(H,82,92).
What are the key properties of (10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 3-[2-[[2-[4-[3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]triazol-1-yl]acetyl]amino]ethylcarbamoyl]benzoate?
(10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 3-[2-[[2-[4-[3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]triazol-1-yl]acetyl]amino]ethylcarbamoyl]benzoate has a molecular weight of 1317.52 g/mol, XLogP of 8.79, 31 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 3-[2-[[2-[4-[3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]triazol-1-yl]acetyl]amino]ethylcarbamoyl]benzoate is sourced from PubChem (CID 123758728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).