2-[(6S,9S,15S,18S,21S,24S,27S,30R,33R)-33-acetamido-6-carbamoyl-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-15-[(4-methoxyphenyl)methyl]-9,30-dimethyl-4,8,14,17,20,23,26,29,32,39-decaoxo-3,7,13,16,19,22,25,28,31,38-decazatricyclo[39.3.1.09,13]pentatetraconta-1(44),41(45),42-trien-21-yl]acetic acid

C72H84F2N16O15 — CID 166611945

IUPAC2-[(6S,9S,15S,18S,21S,24S,27S,30R,33R)-33-acetamido-6-carbamoyl-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-15-[(4-methoxyphenyl)methyl]-9,30-dimethyl-4,8,14,17,20,23,26,29,32,39-decaoxo-3,7,13,16,19,22,25,28,31,38-decazatricyclo[39.3.1.09,13]pentatetraconta-1(44),41(45),42-trien-21-yl]acetic acid
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](NC(C)=O)CCCCNC(=O)Cc3cccc(c3)CNC(=O)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C72H84F2N16O15/c1-38-64(97)84-55(26-43-34-78-51-18-14-45(73)28-49(43)51)66(99)85-56(27-44-35-79-52-19-15-46(74)29-50(44)52)67(100)87-58(32-62(94)95)69(102)86-57(30-47-36-76-37-81-47)68(101)88-59(24-40-12-16-48(105-4)17-13-40)70(103)90-22-8-20-72(90,3)71(104)89-54(63(75)96)31-61(93)80-33-42-10-7-9-41(23-42)25-60(92)77-21-6-5-11-53(65(98)82-38)83-39(2)91/h7,9-10,12-19,23,28-29,34-38,53-59,78-79H,5-6,8,11,20-22,24-27,30-33H2,1-4H3,(H2,75,96)(H,76,81)(H,77,92)(H,80,93)(H,82,98)(H,83,91)(H,84,97)(H,85,99)(H,86,102)(H,87,100)(H,88,101)(H,89,104)(H,94,95)/t38-,53-,54+,55+,56+,57+,58+,59+,72+/m1/s1
InChIKeyXDEISTVXIHIEEY-JKENWEAHSA-N
MW1451.56 g/mol
LogP0.74
Rot. Bonds13

About 2-[(6S,9S,15S,18S,21S,24S,27S,30R,33R)-33-acetamido-6-carbamoyl-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-15-[(4-methoxyphenyl)methyl]-9,30-dimethyl-4,8,14,17,20,23,26,29,32,39-decaoxo-3,7,13,16,19,22,25,28,31,38-decazatricyclo[39.3.1.09,13]pentatetraconta-1(44),41(45),42-trien-21-yl]acetic acid

2-[(6S,9S,15S,18S,21S,24S,27S,30R,33R)-33-acetamido-6-carbamoyl-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-15-[(4-methoxyphenyl)methyl]-9,30-dimethyl-4,8,14,17,20,23,26,29,32,39-decaoxo-3,7,13,16,19,22,25,28,31,38-decazatricyclo[39.3.1.09,13]pentatetraconta-1(44),41(45),42-trien-21-yl]acetic acid (PubChem CID 166611945) has the molecular formula C72H84F2N16O15 and a molecular weight of 1451.56 g/mol. Its IUPAC name is 2-[(6S,9S,15S,18S,21S,24S,27S,30R,33R)-33-acetamido-6-carbamoyl-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-15-[(4-methoxyphenyl)methyl]-9,30-dimethyl-4,8,14,17,20,23,26,29,32,39-decaoxo-3,7,13,16,19,22,25,28,31,38-decazatricyclo[39.3.1.09,13]pentatetraconta-1(44),41(45),42-trien-21-yl]acetic acid.

Molecular Properties

Compound Name2-[(6S,9S,15S,18S,21S,24S,27S,30R,33R)-33-acetamido-6-carbamoyl-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-15-[(4-methoxyphenyl)methyl]-9,30-dimethyl-4,8,14,17,20,23,26,29,32,39-decaoxo-3,7,13,16,19,22,25,28,31,38-decazatricyclo[39.3.1.09,13]pentatetraconta-1(44),41(45),42-trien-21-yl]acetic acid
PubChem CID166611945
Molecular FormulaC72H84F2N16O15
Molecular Weight1451.56 g/mol
Exact Mass1450.63
IUPAC Name2-[(6S,9S,15S,18S,21S,24S,27S,30R,33R)-33-acetamido-6-carbamoyl-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-15-[(4-methoxyphenyl)methyl]-9,30-dimethyl-4,8,14,17,20,23,26,29,32,39-decaoxo-3,7,13,16,19,22,25,28,31,38-decazatricyclo[39.3.1.09,13]pentatetraconta-1(44),41(45),42-trien-21-yl]acetic acid
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](NC(C)=O)CCCCNC(=O)Cc3cccc(c3)CNC(=O)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C72H84F2N16O15/c1-38-64(97)84-55(26-43-34-78-51-18-14-45(73)28-49(43)51)66(99)85-56(27-44-35-79-52-19-15-46(74)29-50(44)52)67(100)87-58(32-62(94)95)69(102)86-57(30-47-36-76-37-81-47)68(101)88-59(24-40-12-16-48(105-4)17-13-40)70(103)90-22-8-20-72(90,3)71(104)89-54(63(75)96)31-61(93)80-33-42-10-7-9-41(23-42)25-60(92)77-21-6-5-11-53(65(98)82-38)83-39(2)91/h7,9-10,12-19,23,28-29,34-38,53-59,78-79H,5-6,8,11,20-22,24-27,30-33H2,1-4H3,(H2,75,96)(H,76,81)(H,77,92)(H,80,93)(H,82,98)(H,83,91)(H,84,97)(H,85,99)(H,86,102)(H,87,100)(H,88,101)(H,89,104)(H,94,95)/t38-,53-,54+,55+,56+,57+,58+,59+,72+/m1/s1
InChIKeyXDEISTVXIHIEEY-JKENWEAHSA-N
XLogP0.74
TPSA461.19 Ų
H-Bond Donors15
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001451.56
LogP ≤ 50.74
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1015

Analyze 2-[(6S,9S,15S,18S,21S,24S,27S,30R,33R)-33-acetamido-6-carbamoyl-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-15-[(4-methoxyphenyl)methyl]-9,30-dimethyl-4,8,14,17,20,23,26,29,32,39-decaoxo-3,7,13,16,19,22,25,28,31,38-decazatricyclo[39.3.1.09,13]pentatetraconta-1(44),41(45),42-trien-21-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(6S,9S,15S,18S,21S,24S,27S,30R,33R)-33-acetamido-6-carbamoyl-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-15-[(4-methoxyphenyl)methyl]-9,30-dimethyl-4,8,14,17,20,23,26,29,32,39-decaoxo-3,7,13,16,19,22,25,28,31,38-decazatricyclo[39.3.1.09,13]pentatetraconta-1(44),41(45),42-trien-21-yl]acetic acid?
The IUPAC name of 2-[(6S,9S,15S,18S,21S,24S,27S,30R,33R)-33-acetamido-6-carbamoyl-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-15-[(4-methoxyphenyl)methyl]-9,30-dimethyl-4,8,14,17,20,23,26,29,32,39-decaoxo-3,7,13,16,19,22,25,28,31,38-decazatricyclo[39.3.1.09,13]pentatetraconta-1(44),41(45),42-trien-21-yl]acetic acid (CID 166611945) is 2-[(6S,9S,15S,18S,21S,24S,27S,30R,33R)-33-acetamido-6-carbamoyl-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-15-[(4-methoxyphenyl)methyl]-9,30-dimethyl-4,8,14,17,20,23,26,29,32,39-decaoxo-3,7,13,16,19,22,25,28,31,38-decazatricyclo[39.3.1.09,13]pentatetraconta-1(44),41(45),42-trien-21-yl]acetic acid.
What is the SMILES notation for 2-[(6S,9S,15S,18S,21S,24S,27S,30R,33R)-33-acetamido-6-carbamoyl-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-15-[(4-methoxyphenyl)methyl]-9,30-dimethyl-4,8,14,17,20,23,26,29,32,39-decaoxo-3,7,13,16,19,22,25,28,31,38-decazatricyclo[39.3.1.09,13]pentatetraconta-1(44),41(45),42-trien-21-yl]acetic acid?
The canonical SMILES for 2-[(6S,9S,15S,18S,21S,24S,27S,30R,33R)-33-acetamido-6-carbamoyl-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-15-[(4-methoxyphenyl)methyl]-9,30-dimethyl-4,8,14,17,20,23,26,29,32,39-decaoxo-3,7,13,16,19,22,25,28,31,38-decazatricyclo[39.3.1.09,13]pentatetraconta-1(44),41(45),42-trien-21-yl]acetic acid is COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](NC(C)=O)CCCCNC(=O)Cc3cccc(c3)CNC(=O)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.
What is the InChIKey of 2-[(6S,9S,15S,18S,21S,24S,27S,30R,33R)-33-acetamido-6-carbamoyl-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-15-[(4-methoxyphenyl)methyl]-9,30-dimethyl-4,8,14,17,20,23,26,29,32,39-decaoxo-3,7,13,16,19,22,25,28,31,38-decazatricyclo[39.3.1.09,13]pentatetraconta-1(44),41(45),42-trien-21-yl]acetic acid?
The InChIKey is XDEISTVXIHIEEY-JKENWEAHSA-N. The full InChI is InChI=1S/C72H84F2N16O15/c1-38-64(97)84-55(26-43-34-78-51-18-14-45(73)28-49(43)51)66(99)85-56(27-44-35-79-52-19-15-46(74)29-50(44)52)67(100)87-58(32-62(94)95)69(102)86-57(30-47-36-76-37-81-47)68(101)88-59(24-40-12-16-48(105-4)17-13-40)70(103)90-22-8-20-72(90,3)71(104)89-54(63(75)96)31-61(93)80-33-42-10-7-9-41(23-42)25-60(92)77-21-6-5-11-53(65(98)82-38)83-39(2)91/h7,9-10,12-19,23,28-29,34-38,53-59,78-79H,5-6,8,11,20-22,24-27,30-33H2,1-4H3,(H2,75,96)(H,76,81)(H,77,92)(H,80,93)(H,82,98)(H,83,91)(H,84,97)(H,85,99)(H,86,102)(H,87,100)(H,88,101)(H,89,104)(H,94,95)/t38-,53-,54+,55+,56+,57+,58+,59+,72+/m1/s1.
What are the key properties of 2-[(6S,9S,15S,18S,21S,24S,27S,30R,33R)-33-acetamido-6-carbamoyl-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-15-[(4-methoxyphenyl)methyl]-9,30-dimethyl-4,8,14,17,20,23,26,29,32,39-decaoxo-3,7,13,16,19,22,25,28,31,38-decazatricyclo[39.3.1.09,13]pentatetraconta-1(44),41(45),42-trien-21-yl]acetic acid?
2-[(6S,9S,15S,18S,21S,24S,27S,30R,33R)-33-acetamido-6-carbamoyl-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-15-[(4-methoxyphenyl)methyl]-9,30-dimethyl-4,8,14,17,20,23,26,29,32,39-decaoxo-3,7,13,16,19,22,25,28,31,38-decazatricyclo[39.3.1.09,13]pentatetraconta-1(44),41(45),42-trien-21-yl]acetic acid has a molecular weight of 1451.56 g/mol, XLogP of 0.74, 13 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S,9S,15S,18S,21S,24S,27S,30R,33R)-33-acetamido-6-carbamoyl-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-15-[(4-methoxyphenyl)methyl]-9,30-dimethyl-4,8,14,17,20,23,26,29,32,39-decaoxo-3,7,13,16,19,22,25,28,31,38-decazatricyclo[39.3.1.09,13]pentatetraconta-1(44),41(45),42-trien-21-yl]acetic acid is sourced from PubChem (CID 166611945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).