(1S,4R,13S,16S,19S,26S,29S,32S)-34-benzoyl-19-benzyl-16-(1H-indol-3-ylmethyl)-2,11,14,17,20,23,27,30-octaoxo-13,26-di(propan-2-yl)-29-[[3-(trifluoromethyl)phenyl]methyl]-3,7,8,9,12,15,18,21,24,28,31,34-dodecazatricyclo[30.2.1.16,9]hexatriaconta-6(36),7-diene-4-carboxamide

C62H71F3N14O10 — CID 171378349

IUPAC(1S,4R,13S,16S,19S,26S,29S,32S)-34-benzoyl-19-benzyl-16-(1H-indol-3-ylmethyl)-2,11,14,17,20,23,27,30-octaoxo-13,26-di(propan-2-yl)-29-[[3-(trifluoromethyl)phenyl]methyl]-3,7,8,9,12,15,18,21,24,28,31,34-dodecazatricyclo[30.2.1.16,9]hexatriaconta-6(36),7-diene-4-carboxamide
SMILESCC(C)[C@@H]1NC(=O)Cn2cc(nn2)C[C@H](C(N)=O)NC(=O)[C@@H]2C[C@@H](CN2C(=O)c2ccccc2)NC(=O)[C@H](Cc2cccc(C(F)(F)F)c2)NC(=O)[C@@H](C(C)C)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C62H71F3N14O10/c1-34(2)44-29-68-51(80)30-69-56(84)47(23-36-14-7-5-8-15-36)73-58(86)49(25-39-28-67-45-21-12-11-20-43(39)45)74-60(88)53(35(3)4)75-52(81)33-78-31-42(76-77-78)26-46(54(66)82)71-59(87)50-27-41(32-79(50)61(89)38-17-9-6-10-18-38)70-57(85)48(72-55(44)83)24-37-16-13-19-40(22-37)62(63,64)65/h5-22,28,31,34-35,41,44,46-50,53,67H,23-27,29-30,32-33H2,1-4H3,(H2,66,82)(H,68,80)(H,69,84)(H,70,85)(H,71,87)(H,72,83)(H,73,86)(H,74,88)(H,75,81)/t41-,44+,46+,47-,48-,49-,50-,53-/m0/s1
InChIKeyZAPBZKBLKRCOOA-DZWHKMBNSA-N
MW1229.33 g/mol
LogP1.53
Rot. Bonds10

About (1S,4R,13S,16S,19S,26S,29S,32S)-34-benzoyl-19-benzyl-16-(1H-indol-3-ylmethyl)-2,11,14,17,20,23,27,30-octaoxo-13,26-di(propan-2-yl)-29-[[3-(trifluoromethyl)phenyl]methyl]-3,7,8,9,12,15,18,21,24,28,31,34-dodecazatricyclo[30.2.1.16,9]hexatriaconta-6(36),7-diene-4-carboxamide

(1S,4R,13S,16S,19S,26S,29S,32S)-34-benzoyl-19-benzyl-16-(1H-indol-3-ylmethyl)-2,11,14,17,20,23,27,30-octaoxo-13,26-di(propan-2-yl)-29-[[3-(trifluoromethyl)phenyl]methyl]-3,7,8,9,12,15,18,21,24,28,31,34-dodecazatricyclo[30.2.1.16,9]hexatriaconta-6(36),7-diene-4-carboxamide (PubChem CID 171378349) has the molecular formula C62H71F3N14O10 and a molecular weight of 1229.33 g/mol. Its IUPAC name is (1S,4R,13S,16S,19S,26S,29S,32S)-34-benzoyl-19-benzyl-16-(1H-indol-3-ylmethyl)-2,11,14,17,20,23,27,30-octaoxo-13,26-di(propan-2-yl)-29-[[3-(trifluoromethyl)phenyl]methyl]-3,7,8,9,12,15,18,21,24,28,31,34-dodecazatricyclo[30.2.1.16,9]hexatriaconta-6(36),7-diene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,13S,16S,19S,26S,29S,32S)-34-benzoyl-19-benzyl-16-(1H-indol-3-ylmethyl)-2,11,14,17,20,23,27,30-octaoxo-13,26-di(propan-2-yl)-29-[[3-(trifluoromethyl)phenyl]methyl]-3,7,8,9,12,15,18,21,24,28,31,34-dodecazatricyclo[30.2.1.16,9]hexatriaconta-6(36),7-diene-4-carboxamide
PubChem CID171378349
Molecular FormulaC62H71F3N14O10
Molecular Weight1229.33 g/mol
Exact Mass1228.54
IUPAC Name(1S,4R,13S,16S,19S,26S,29S,32S)-34-benzoyl-19-benzyl-16-(1H-indol-3-ylmethyl)-2,11,14,17,20,23,27,30-octaoxo-13,26-di(propan-2-yl)-29-[[3-(trifluoromethyl)phenyl]methyl]-3,7,8,9,12,15,18,21,24,28,31,34-dodecazatricyclo[30.2.1.16,9]hexatriaconta-6(36),7-diene-4-carboxamide
SMILESCC(C)[C@@H]1NC(=O)Cn2cc(nn2)C[C@H](C(N)=O)NC(=O)[C@@H]2C[C@@H](CN2C(=O)c2ccccc2)NC(=O)[C@H](Cc2cccc(C(F)(F)F)c2)NC(=O)[C@@H](C(C)C)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C62H71F3N14O10/c1-34(2)44-29-68-51(80)30-69-56(84)47(23-36-14-7-5-8-15-36)73-58(86)49(25-39-28-67-45-21-12-11-20-43(39)45)74-60(88)53(35(3)4)75-52(81)33-78-31-42(76-77-78)26-46(54(66)82)71-59(87)50-27-41(32-79(50)61(89)38-17-9-6-10-18-38)70-57(85)48(72-55(44)83)24-37-16-13-19-40(22-37)62(63,64)65/h5-22,28,31,34-35,41,44,46-50,53,67H,23-27,29-30,32-33H2,1-4H3,(H2,66,82)(H,68,80)(H,69,84)(H,70,85)(H,71,87)(H,72,83)(H,73,86)(H,74,88)(H,75,81)/t41-,44+,46+,47-,48-,49-,50-,53-/m0/s1
InChIKeyZAPBZKBLKRCOOA-DZWHKMBNSA-N
XLogP1.53
TPSA342.70 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001229.33
LogP ≤ 51.53
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Analyze (1S,4R,13S,16S,19S,26S,29S,32S)-34-benzoyl-19-benzyl-16-(1H-indol-3-ylmethyl)-2,11,14,17,20,23,27,30-octaoxo-13,26-di(propan-2-yl)-29-[[3-(trifluoromethyl)phenyl]methyl]-3,7,8,9,12,15,18,21,24,28,31,34-dodecazatricyclo[30.2.1.16,9]hexatriaconta-6(36),7-diene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,13S,16S,19S,26S,29S,32S)-34-benzoyl-19-benzyl-16-(1H-indol-3-ylmethyl)-2,11,14,17,20,23,27,30-octaoxo-13,26-di(propan-2-yl)-29-[[3-(trifluoromethyl)phenyl]methyl]-3,7,8,9,12,15,18,21,24,28,31,34-dodecazatricyclo[30.2.1.16,9]hexatriaconta-6(36),7-diene-4-carboxamide?
The IUPAC name of (1S,4R,13S,16S,19S,26S,29S,32S)-34-benzoyl-19-benzyl-16-(1H-indol-3-ylmethyl)-2,11,14,17,20,23,27,30-octaoxo-13,26-di(propan-2-yl)-29-[[3-(trifluoromethyl)phenyl]methyl]-3,7,8,9,12,15,18,21,24,28,31,34-dodecazatricyclo[30.2.1.16,9]hexatriaconta-6(36),7-diene-4-carboxamide (CID 171378349) is (1S,4R,13S,16S,19S,26S,29S,32S)-34-benzoyl-19-benzyl-16-(1H-indol-3-ylmethyl)-2,11,14,17,20,23,27,30-octaoxo-13,26-di(propan-2-yl)-29-[[3-(trifluoromethyl)phenyl]methyl]-3,7,8,9,12,15,18,21,24,28,31,34-dodecazatricyclo[30.2.1.16,9]hexatriaconta-6(36),7-diene-4-carboxamide.
What is the SMILES notation for (1S,4R,13S,16S,19S,26S,29S,32S)-34-benzoyl-19-benzyl-16-(1H-indol-3-ylmethyl)-2,11,14,17,20,23,27,30-octaoxo-13,26-di(propan-2-yl)-29-[[3-(trifluoromethyl)phenyl]methyl]-3,7,8,9,12,15,18,21,24,28,31,34-dodecazatricyclo[30.2.1.16,9]hexatriaconta-6(36),7-diene-4-carboxamide?
The canonical SMILES for (1S,4R,13S,16S,19S,26S,29S,32S)-34-benzoyl-19-benzyl-16-(1H-indol-3-ylmethyl)-2,11,14,17,20,23,27,30-octaoxo-13,26-di(propan-2-yl)-29-[[3-(trifluoromethyl)phenyl]methyl]-3,7,8,9,12,15,18,21,24,28,31,34-dodecazatricyclo[30.2.1.16,9]hexatriaconta-6(36),7-diene-4-carboxamide is CC(C)[C@@H]1NC(=O)Cn2cc(nn2)C[C@H](C(N)=O)NC(=O)[C@@H]2C[C@@H](CN2C(=O)c2ccccc2)NC(=O)[C@H](Cc2cccc(C(F)(F)F)c2)NC(=O)[C@@H](C(C)C)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.
What is the InChIKey of (1S,4R,13S,16S,19S,26S,29S,32S)-34-benzoyl-19-benzyl-16-(1H-indol-3-ylmethyl)-2,11,14,17,20,23,27,30-octaoxo-13,26-di(propan-2-yl)-29-[[3-(trifluoromethyl)phenyl]methyl]-3,7,8,9,12,15,18,21,24,28,31,34-dodecazatricyclo[30.2.1.16,9]hexatriaconta-6(36),7-diene-4-carboxamide?
The InChIKey is ZAPBZKBLKRCOOA-DZWHKMBNSA-N. The full InChI is InChI=1S/C62H71F3N14O10/c1-34(2)44-29-68-51(80)30-69-56(84)47(23-36-14-7-5-8-15-36)73-58(86)49(25-39-28-67-45-21-12-11-20-43(39)45)74-60(88)53(35(3)4)75-52(81)33-78-31-42(76-77-78)26-46(54(66)82)71-59(87)50-27-41(32-79(50)61(89)38-17-9-6-10-18-38)70-57(85)48(72-55(44)83)24-37-16-13-19-40(22-37)62(63,64)65/h5-22,28,31,34-35,41,44,46-50,53,67H,23-27,29-30,32-33H2,1-4H3,(H2,66,82)(H,68,80)(H,69,84)(H,70,85)(H,71,87)(H,72,83)(H,73,86)(H,74,88)(H,75,81)/t41-,44+,46+,47-,48-,49-,50-,53-/m0/s1.
What are the key properties of (1S,4R,13S,16S,19S,26S,29S,32S)-34-benzoyl-19-benzyl-16-(1H-indol-3-ylmethyl)-2,11,14,17,20,23,27,30-octaoxo-13,26-di(propan-2-yl)-29-[[3-(trifluoromethyl)phenyl]methyl]-3,7,8,9,12,15,18,21,24,28,31,34-dodecazatricyclo[30.2.1.16,9]hexatriaconta-6(36),7-diene-4-carboxamide?
(1S,4R,13S,16S,19S,26S,29S,32S)-34-benzoyl-19-benzyl-16-(1H-indol-3-ylmethyl)-2,11,14,17,20,23,27,30-octaoxo-13,26-di(propan-2-yl)-29-[[3-(trifluoromethyl)phenyl]methyl]-3,7,8,9,12,15,18,21,24,28,31,34-dodecazatricyclo[30.2.1.16,9]hexatriaconta-6(36),7-diene-4-carboxamide has a molecular weight of 1229.33 g/mol, XLogP of 1.53, 10 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,13S,16S,19S,26S,29S,32S)-34-benzoyl-19-benzyl-16-(1H-indol-3-ylmethyl)-2,11,14,17,20,23,27,30-octaoxo-13,26-di(propan-2-yl)-29-[[3-(trifluoromethyl)phenyl]methyl]-3,7,8,9,12,15,18,21,24,28,31,34-dodecazatricyclo[30.2.1.16,9]hexatriaconta-6(36),7-diene-4-carboxamide is sourced from PubChem (CID 171378349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).