2-[(10S,13S,19S,22S,25S,28S,31S,34R)-10-carbamoyl-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-19-[(4-methoxyphenyl)methyl]-13,34-dimethyl-4,12,18,21,24,27,30,33,36-nonaoxo-3,11,17,20,23,26,29,32,35-nonazatetracyclo[36.2.2.25,8.013,17]tetratetraconta-1(41),5,7,38(42),39,43-hexaen-25-yl]acetic acid

C70H74F2N14O13 — CID 161368915

IUPAC2-[(10S,13S,19S,22S,25S,28S,31S,34R)-10-carbamoyl-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-19-[(4-methoxyphenyl)methyl]-13,34-dimethyl-4,12,18,21,24,27,30,33,36-nonaoxo-3,11,17,20,23,26,29,32,35-nonazatetracyclo[36.2.2.25,8.013,17]tetratetraconta-1(41),5,7,38(42),39,43-hexaen-25-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)Cc3ccc(cc3)CNC(=O)c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C70H74F2N14O13/c1-37-62(91)80-54(26-43-33-75-51-19-15-45(71)28-49(43)51)64(93)81-55(27-44-34-76-52-20-16-46(72)29-50(44)52)65(94)83-57(31-60(88)89)67(96)82-56(30-47-35-74-36-78-47)66(95)84-58(24-39-11-17-48(99-3)18-12-39)68(97)86-22-4-21-70(86,2)69(98)85-53(61(73)90)23-38-9-13-42(14-10-38)63(92)77-32-41-7-5-40(6-8-41)25-59(87)79-37/h5-20,28-29,33-37,53-58,75-76H,4,21-27,30-32H2,1-3H3,(H2,73,90)(H,74,78)(H,77,92)(H,79,87)(H,80,91)(H,81,93)(H,82,96)(H,83,94)(H,84,95)(H,85,98)(H,88,89)/t37-,53+,54+,55+,56+,57+,58+,70+/m1/s1
InChIKeyVQEZXIWIQYERPR-DRNJSZNBSA-N
MW1357.44 g/mol
LogP2.41
Rot. Bonds12

About 2-[(10S,13S,19S,22S,25S,28S,31S,34R)-10-carbamoyl-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-19-[(4-methoxyphenyl)methyl]-13,34-dimethyl-4,12,18,21,24,27,30,33,36-nonaoxo-3,11,17,20,23,26,29,32,35-nonazatetracyclo[36.2.2.25,8.013,17]tetratetraconta-1(41),5,7,38(42),39,43-hexaen-25-yl]acetic acid

2-[(10S,13S,19S,22S,25S,28S,31S,34R)-10-carbamoyl-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-19-[(4-methoxyphenyl)methyl]-13,34-dimethyl-4,12,18,21,24,27,30,33,36-nonaoxo-3,11,17,20,23,26,29,32,35-nonazatetracyclo[36.2.2.25,8.013,17]tetratetraconta-1(41),5,7,38(42),39,43-hexaen-25-yl]acetic acid (PubChem CID 161368915) has the molecular formula C70H74F2N14O13 and a molecular weight of 1357.44 g/mol. Its IUPAC name is 2-[(10S,13S,19S,22S,25S,28S,31S,34R)-10-carbamoyl-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-19-[(4-methoxyphenyl)methyl]-13,34-dimethyl-4,12,18,21,24,27,30,33,36-nonaoxo-3,11,17,20,23,26,29,32,35-nonazatetracyclo[36.2.2.25,8.013,17]tetratetraconta-1(41),5,7,38(42),39,43-hexaen-25-yl]acetic acid.

Molecular Properties

Compound Name2-[(10S,13S,19S,22S,25S,28S,31S,34R)-10-carbamoyl-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-19-[(4-methoxyphenyl)methyl]-13,34-dimethyl-4,12,18,21,24,27,30,33,36-nonaoxo-3,11,17,20,23,26,29,32,35-nonazatetracyclo[36.2.2.25,8.013,17]tetratetraconta-1(41),5,7,38(42),39,43-hexaen-25-yl]acetic acid
PubChem CID161368915
Molecular FormulaC70H74F2N14O13
Molecular Weight1357.44 g/mol
Exact Mass1356.55
IUPAC Name2-[(10S,13S,19S,22S,25S,28S,31S,34R)-10-carbamoyl-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-19-[(4-methoxyphenyl)methyl]-13,34-dimethyl-4,12,18,21,24,27,30,33,36-nonaoxo-3,11,17,20,23,26,29,32,35-nonazatetracyclo[36.2.2.25,8.013,17]tetratetraconta-1(41),5,7,38(42),39,43-hexaen-25-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)Cc3ccc(cc3)CNC(=O)c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C70H74F2N14O13/c1-37-62(91)80-54(26-43-33-75-51-19-15-45(71)28-49(43)51)64(93)81-55(27-44-34-76-52-20-16-46(72)29-50(44)52)65(94)83-57(31-60(88)89)67(96)82-56(30-47-35-74-36-78-47)66(95)84-58(24-39-11-17-48(99-3)18-12-39)68(97)86-22-4-21-70(86,2)69(98)85-53(61(73)90)23-38-9-13-42(14-10-38)63(92)77-32-41-7-5-40(6-8-41)25-59(87)79-37/h5-20,28-29,33-37,53-58,75-76H,4,21-27,30-32H2,1-3H3,(H2,73,90)(H,74,78)(H,77,92)(H,79,87)(H,80,91)(H,81,93)(H,82,96)(H,83,94)(H,84,95)(H,85,98)(H,88,89)/t37-,53+,54+,55+,56+,57+,58+,70+/m1/s1
InChIKeyVQEZXIWIQYERPR-DRNJSZNBSA-N
XLogP2.41
TPSA402.99 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001357.44
LogP ≤ 52.41
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Analyze 2-[(10S,13S,19S,22S,25S,28S,31S,34R)-10-carbamoyl-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-19-[(4-methoxyphenyl)methyl]-13,34-dimethyl-4,12,18,21,24,27,30,33,36-nonaoxo-3,11,17,20,23,26,29,32,35-nonazatetracyclo[36.2.2.25,8.013,17]tetratetraconta-1(41),5,7,38(42),39,43-hexaen-25-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(10S,13S,19S,22S,25S,28S,31S,34R)-10-carbamoyl-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-19-[(4-methoxyphenyl)methyl]-13,34-dimethyl-4,12,18,21,24,27,30,33,36-nonaoxo-3,11,17,20,23,26,29,32,35-nonazatetracyclo[36.2.2.25,8.013,17]tetratetraconta-1(41),5,7,38(42),39,43-hexaen-25-yl]acetic acid?
The IUPAC name of 2-[(10S,13S,19S,22S,25S,28S,31S,34R)-10-carbamoyl-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-19-[(4-methoxyphenyl)methyl]-13,34-dimethyl-4,12,18,21,24,27,30,33,36-nonaoxo-3,11,17,20,23,26,29,32,35-nonazatetracyclo[36.2.2.25,8.013,17]tetratetraconta-1(41),5,7,38(42),39,43-hexaen-25-yl]acetic acid (CID 161368915) is 2-[(10S,13S,19S,22S,25S,28S,31S,34R)-10-carbamoyl-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-19-[(4-methoxyphenyl)methyl]-13,34-dimethyl-4,12,18,21,24,27,30,33,36-nonaoxo-3,11,17,20,23,26,29,32,35-nonazatetracyclo[36.2.2.25,8.013,17]tetratetraconta-1(41),5,7,38(42),39,43-hexaen-25-yl]acetic acid.
What is the SMILES notation for 2-[(10S,13S,19S,22S,25S,28S,31S,34R)-10-carbamoyl-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-19-[(4-methoxyphenyl)methyl]-13,34-dimethyl-4,12,18,21,24,27,30,33,36-nonaoxo-3,11,17,20,23,26,29,32,35-nonazatetracyclo[36.2.2.25,8.013,17]tetratetraconta-1(41),5,7,38(42),39,43-hexaen-25-yl]acetic acid?
The canonical SMILES for 2-[(10S,13S,19S,22S,25S,28S,31S,34R)-10-carbamoyl-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-19-[(4-methoxyphenyl)methyl]-13,34-dimethyl-4,12,18,21,24,27,30,33,36-nonaoxo-3,11,17,20,23,26,29,32,35-nonazatetracyclo[36.2.2.25,8.013,17]tetratetraconta-1(41),5,7,38(42),39,43-hexaen-25-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)Cc3ccc(cc3)CNC(=O)c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.
What is the InChIKey of 2-[(10S,13S,19S,22S,25S,28S,31S,34R)-10-carbamoyl-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-19-[(4-methoxyphenyl)methyl]-13,34-dimethyl-4,12,18,21,24,27,30,33,36-nonaoxo-3,11,17,20,23,26,29,32,35-nonazatetracyclo[36.2.2.25,8.013,17]tetratetraconta-1(41),5,7,38(42),39,43-hexaen-25-yl]acetic acid?
The InChIKey is VQEZXIWIQYERPR-DRNJSZNBSA-N. The full InChI is InChI=1S/C70H74F2N14O13/c1-37-62(91)80-54(26-43-33-75-51-19-15-45(71)28-49(43)51)64(93)81-55(27-44-34-76-52-20-16-46(72)29-50(44)52)65(94)83-57(31-60(88)89)67(96)82-56(30-47-35-74-36-78-47)66(95)84-58(24-39-11-17-48(99-3)18-12-39)68(97)86-22-4-21-70(86,2)69(98)85-53(61(73)90)23-38-9-13-42(14-10-38)63(92)77-32-41-7-5-40(6-8-41)25-59(87)79-37/h5-20,28-29,33-37,53-58,75-76H,4,21-27,30-32H2,1-3H3,(H2,73,90)(H,74,78)(H,77,92)(H,79,87)(H,80,91)(H,81,93)(H,82,96)(H,83,94)(H,84,95)(H,85,98)(H,88,89)/t37-,53+,54+,55+,56+,57+,58+,70+/m1/s1.
What are the key properties of 2-[(10S,13S,19S,22S,25S,28S,31S,34R)-10-carbamoyl-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-19-[(4-methoxyphenyl)methyl]-13,34-dimethyl-4,12,18,21,24,27,30,33,36-nonaoxo-3,11,17,20,23,26,29,32,35-nonazatetracyclo[36.2.2.25,8.013,17]tetratetraconta-1(41),5,7,38(42),39,43-hexaen-25-yl]acetic acid?
2-[(10S,13S,19S,22S,25S,28S,31S,34R)-10-carbamoyl-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-19-[(4-methoxyphenyl)methyl]-13,34-dimethyl-4,12,18,21,24,27,30,33,36-nonaoxo-3,11,17,20,23,26,29,32,35-nonazatetracyclo[36.2.2.25,8.013,17]tetratetraconta-1(41),5,7,38(42),39,43-hexaen-25-yl]acetic acid has a molecular weight of 1357.44 g/mol, XLogP of 2.41, 12 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10S,13S,19S,22S,25S,28S,31S,34R)-10-carbamoyl-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-19-[(4-methoxyphenyl)methyl]-13,34-dimethyl-4,12,18,21,24,27,30,33,36-nonaoxo-3,11,17,20,23,26,29,32,35-nonazatetracyclo[36.2.2.25,8.013,17]tetratetraconta-1(41),5,7,38(42),39,43-hexaen-25-yl]acetic acid is sourced from PubChem (CID 161368915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).