(9S,12S,15S)-15-acetamido-12-[2-[4-[[4-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-15-(pyridine-2-carbonylamino)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carbonyl]piperazin-1-yl]methyl]phenyl]ethyl]-11,14-dioxo-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide

C71H73F3N10O10 — CID 138550484

IUPAC(9S,12S,15S)-15-acetamido-12-[2-[4-[[4-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-15-(pyridine-2-carbonylamino)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carbonyl]piperazin-1-yl]methyl]phenyl]ethyl]-11,14-dioxo-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide
SMILESCC(=O)N[C@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@@H](C(=O)NCC(F)(F)F)NC(=O)[C@H](CCc2ccc(CN3CCN(C(=O)[C@@H]4Cc5cccc(c5)Oc5cccc(c5)C[C@H](NC(=O)c5ccccn5)C(=O)N[C@@H](CCc5ccccc5)C(=O)N4)CC3)cc2)NC1=O
InChIInChI=1S/C71H73F3N10O10/c1-45(85)77-61-40-50-14-8-18-54(36-50)93-53-17-7-13-49(35-53)39-60(64(86)76-44-71(72,73)74)80-66(88)58(78-68(61)90)29-27-47-22-24-48(25-23-47)43-83-31-33-84(34-32-83)70(92)63-42-52-16-10-20-56(38-52)94-55-19-9-15-51(37-55)41-62(81-65(87)57-21-5-6-30-75-57)69(91)79-59(67(89)82-63)28-26-46-11-3-2-4-12-46/h2-25,30,35-38,58-63H,26-29,31-34,39-44H2,1H3,(H,76,86)(H,77,85)(H,78,90)(H,79,91)(H,80,88)(H,81,87)(H,82,89)/t58-,59-,60-,61-,62-,63-/m0/s1
InChIKeyGUEYCNUYRMAWQE-DIGKZBRYSA-N
MW1283.42 g/mol
LogP6.39
Rot. Bonds14

About (9S,12S,15S)-15-acetamido-12-[2-[4-[[4-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-15-(pyridine-2-carbonylamino)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carbonyl]piperazin-1-yl]methyl]phenyl]ethyl]-11,14-dioxo-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide

(9S,12S,15S)-15-acetamido-12-[2-[4-[[4-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-15-(pyridine-2-carbonylamino)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carbonyl]piperazin-1-yl]methyl]phenyl]ethyl]-11,14-dioxo-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide (PubChem CID 138550484) has the molecular formula C71H73F3N10O10 and a molecular weight of 1283.42 g/mol. Its IUPAC name is (9S,12S,15S)-15-acetamido-12-[2-[4-[[4-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-15-(pyridine-2-carbonylamino)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carbonyl]piperazin-1-yl]methyl]phenyl]ethyl]-11,14-dioxo-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide.

Molecular Properties

Compound Name(9S,12S,15S)-15-acetamido-12-[2-[4-[[4-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-15-(pyridine-2-carbonylamino)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carbonyl]piperazin-1-yl]methyl]phenyl]ethyl]-11,14-dioxo-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide
PubChem CID138550484
Molecular FormulaC71H73F3N10O10
Molecular Weight1283.42 g/mol
Exact Mass1282.55
IUPAC Name(9S,12S,15S)-15-acetamido-12-[2-[4-[[4-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-15-(pyridine-2-carbonylamino)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carbonyl]piperazin-1-yl]methyl]phenyl]ethyl]-11,14-dioxo-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide
SMILESCC(=O)N[C@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@@H](C(=O)NCC(F)(F)F)NC(=O)[C@H](CCc2ccc(CN3CCN(C(=O)[C@@H]4Cc5cccc(c5)Oc5cccc(c5)C[C@H](NC(=O)c5ccccn5)C(=O)N[C@@H](CCc5ccccc5)C(=O)N4)CC3)cc2)NC1=O
InChIInChI=1S/C71H73F3N10O10/c1-45(85)77-61-40-50-14-8-18-54(36-50)93-53-17-7-13-49(35-53)39-60(64(86)76-44-71(72,73)74)80-66(88)58(78-68(61)90)29-27-47-22-24-48(25-23-47)43-83-31-33-84(34-32-83)70(92)63-42-52-16-10-20-56(38-52)94-55-19-9-15-51(37-55)41-62(81-65(87)57-21-5-6-30-75-57)69(91)79-59(67(89)82-63)28-26-46-11-3-2-4-12-46/h2-25,30,35-38,58-63H,26-29,31-34,39-44H2,1H3,(H,76,86)(H,77,85)(H,78,90)(H,79,91)(H,80,88)(H,81,87)(H,82,89)/t58-,59-,60-,61-,62-,63-/m0/s1
InChIKeyGUEYCNUYRMAWQE-DIGKZBRYSA-N
XLogP6.39
TPSA258.60 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001283.42
LogP ≤ 56.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze (9S,12S,15S)-15-acetamido-12-[2-[4-[[4-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-15-(pyridine-2-carbonylamino)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carbonyl]piperazin-1-yl]methyl]phenyl]ethyl]-11,14-dioxo-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S,12S,15S)-15-acetamido-12-[2-[4-[[4-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-15-(pyridine-2-carbonylamino)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carbonyl]piperazin-1-yl]methyl]phenyl]ethyl]-11,14-dioxo-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide?
The IUPAC name of (9S,12S,15S)-15-acetamido-12-[2-[4-[[4-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-15-(pyridine-2-carbonylamino)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carbonyl]piperazin-1-yl]methyl]phenyl]ethyl]-11,14-dioxo-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide (CID 138550484) is (9S,12S,15S)-15-acetamido-12-[2-[4-[[4-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-15-(pyridine-2-carbonylamino)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carbonyl]piperazin-1-yl]methyl]phenyl]ethyl]-11,14-dioxo-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide.
What is the SMILES notation for (9S,12S,15S)-15-acetamido-12-[2-[4-[[4-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-15-(pyridine-2-carbonylamino)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carbonyl]piperazin-1-yl]methyl]phenyl]ethyl]-11,14-dioxo-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide?
The canonical SMILES for (9S,12S,15S)-15-acetamido-12-[2-[4-[[4-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-15-(pyridine-2-carbonylamino)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carbonyl]piperazin-1-yl]methyl]phenyl]ethyl]-11,14-dioxo-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide is CC(=O)N[C@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@@H](C(=O)NCC(F)(F)F)NC(=O)[C@H](CCc2ccc(CN3CCN(C(=O)[C@@H]4Cc5cccc(c5)Oc5cccc(c5)C[C@H](NC(=O)c5ccccn5)C(=O)N[C@@H](CCc5ccccc5)C(=O)N4)CC3)cc2)NC1=O.
What is the InChIKey of (9S,12S,15S)-15-acetamido-12-[2-[4-[[4-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-15-(pyridine-2-carbonylamino)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carbonyl]piperazin-1-yl]methyl]phenyl]ethyl]-11,14-dioxo-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide?
The InChIKey is GUEYCNUYRMAWQE-DIGKZBRYSA-N. The full InChI is InChI=1S/C71H73F3N10O10/c1-45(85)77-61-40-50-14-8-18-54(36-50)93-53-17-7-13-49(35-53)39-60(64(86)76-44-71(72,73)74)80-66(88)58(78-68(61)90)29-27-47-22-24-48(25-23-47)43-83-31-33-84(34-32-83)70(92)63-42-52-16-10-20-56(38-52)94-55-19-9-15-51(37-55)41-62(81-65(87)57-21-5-6-30-75-57)69(91)79-59(67(89)82-63)28-26-46-11-3-2-4-12-46/h2-25,30,35-38,58-63H,26-29,31-34,39-44H2,1H3,(H,76,86)(H,77,85)(H,78,90)(H,79,91)(H,80,88)(H,81,87)(H,82,89)/t58-,59-,60-,61-,62-,63-/m0/s1.
What are the key properties of (9S,12S,15S)-15-acetamido-12-[2-[4-[[4-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-15-(pyridine-2-carbonylamino)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carbonyl]piperazin-1-yl]methyl]phenyl]ethyl]-11,14-dioxo-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide?
(9S,12S,15S)-15-acetamido-12-[2-[4-[[4-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-15-(pyridine-2-carbonylamino)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carbonyl]piperazin-1-yl]methyl]phenyl]ethyl]-11,14-dioxo-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide has a molecular weight of 1283.42 g/mol, XLogP of 6.39, 14 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,12S,15S)-15-acetamido-12-[2-[4-[[4-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-15-(pyridine-2-carbonylamino)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carbonyl]piperazin-1-yl]methyl]phenyl]ethyl]-11,14-dioxo-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide is sourced from PubChem (CID 138550484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).