2-[(3S,6S,12S,15S,18S,21S,24S,27R,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-4,10,13,16,19,22,25,28,35-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid

C69H79F2N15O14 — CID 166611898

IUPAC2-[(3S,6S,12S,15S,18S,21S,24S,27R,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-4,10,13,16,19,22,25,28,35-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-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)c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C69H79F2N15O14/c1-36-60(91)80-53(26-41-32-75-49-19-15-43(70)28-47(41)49)63(94)81-54(27-42-33-76-50-20-16-44(71)29-48(42)50)64(95)83-56(31-58(88)89)66(97)82-55(30-45-34-73-35-77-45)65(96)84-57(25-39-11-17-46(100-4)18-12-39)67(98)86-23-7-21-69(86,3)68(99)85-52(59(72)90)24-38-9-13-40(14-10-38)61(92)74-22-6-5-8-51(62(93)78-36)79-37(2)87/h9-20,28-29,32-36,51-57,75-76H,5-8,21-27,30-31H2,1-4H3,(H2,72,90)(H,73,77)(H,74,92)(H,78,93)(H,79,87)(H,80,91)(H,81,94)(H,82,97)(H,83,95)(H,84,96)(H,85,99)(H,88,89)/t36-,51-,52+,53+,54+,55+,56+,57+,69+/m1/s1
InChIKeyBMTLHPRQBNHBPG-MDXFPRDKSA-N
MW1380.48 g/mol
LogP1.35
Rot. Bonds13

About 2-[(3S,6S,12S,15S,18S,21S,24S,27R,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-4,10,13,16,19,22,25,28,35-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid

2-[(3S,6S,12S,15S,18S,21S,24S,27R,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-4,10,13,16,19,22,25,28,35-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid (PubChem CID 166611898) has the molecular formula C69H79F2N15O14 and a molecular weight of 1380.48 g/mol. Its IUPAC name is 2-[(3S,6S,12S,15S,18S,21S,24S,27R,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-4,10,13,16,19,22,25,28,35-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,6S,12S,15S,18S,21S,24S,27R,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-4,10,13,16,19,22,25,28,35-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid
PubChem CID166611898
Molecular FormulaC69H79F2N15O14
Molecular Weight1380.48 g/mol
Exact Mass1379.59
IUPAC Name2-[(3S,6S,12S,15S,18S,21S,24S,27R,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-4,10,13,16,19,22,25,28,35-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-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)c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C69H79F2N15O14/c1-36-60(91)80-53(26-41-32-75-49-19-15-43(70)28-47(41)49)63(94)81-54(27-42-33-76-50-20-16-44(71)29-48(42)50)64(95)83-56(31-58(88)89)66(97)82-55(30-45-34-73-35-77-45)65(96)84-57(25-39-11-17-46(100-4)18-12-39)67(98)86-23-7-21-69(86,3)68(99)85-52(59(72)90)24-38-9-13-40(14-10-38)61(92)74-22-6-5-8-51(62(93)78-36)79-37(2)87/h9-20,28-29,32-36,51-57,75-76H,5-8,21-27,30-31H2,1-4H3,(H2,72,90)(H,73,77)(H,74,92)(H,78,93)(H,79,87)(H,80,91)(H,81,94)(H,82,97)(H,83,95)(H,84,96)(H,85,99)(H,88,89)/t36-,51-,52+,53+,54+,55+,56+,57+,69+/m1/s1
InChIKeyBMTLHPRQBNHBPG-MDXFPRDKSA-N
XLogP1.35
TPSA432.09 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001380.48
LogP ≤ 51.35
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[(3S,6S,12S,15S,18S,21S,24S,27R,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-4,10,13,16,19,22,25,28,35-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,12S,15S,18S,21S,24S,27R,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-4,10,13,16,19,22,25,28,35-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid?
The IUPAC name of 2-[(3S,6S,12S,15S,18S,21S,24S,27R,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-4,10,13,16,19,22,25,28,35-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid (CID 166611898) is 2-[(3S,6S,12S,15S,18S,21S,24S,27R,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-4,10,13,16,19,22,25,28,35-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid.
What is the SMILES notation for 2-[(3S,6S,12S,15S,18S,21S,24S,27R,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-4,10,13,16,19,22,25,28,35-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid?
The canonical SMILES for 2-[(3S,6S,12S,15S,18S,21S,24S,27R,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-4,10,13,16,19,22,25,28,35-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-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)c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.
What is the InChIKey of 2-[(3S,6S,12S,15S,18S,21S,24S,27R,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-4,10,13,16,19,22,25,28,35-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid?
The InChIKey is BMTLHPRQBNHBPG-MDXFPRDKSA-N. The full InChI is InChI=1S/C69H79F2N15O14/c1-36-60(91)80-53(26-41-32-75-49-19-15-43(70)28-47(41)49)63(94)81-54(27-42-33-76-50-20-16-44(71)29-48(42)50)64(95)83-56(31-58(88)89)66(97)82-55(30-45-34-73-35-77-45)65(96)84-57(25-39-11-17-46(100-4)18-12-39)67(98)86-23-7-21-69(86,3)68(99)85-52(59(72)90)24-38-9-13-40(14-10-38)61(92)74-22-6-5-8-51(62(93)78-36)79-37(2)87/h9-20,28-29,32-36,51-57,75-76H,5-8,21-27,30-31H2,1-4H3,(H2,72,90)(H,73,77)(H,74,92)(H,78,93)(H,79,87)(H,80,91)(H,81,94)(H,82,97)(H,83,95)(H,84,96)(H,85,99)(H,88,89)/t36-,51-,52+,53+,54+,55+,56+,57+,69+/m1/s1.
What are the key properties of 2-[(3S,6S,12S,15S,18S,21S,24S,27R,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-4,10,13,16,19,22,25,28,35-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid?
2-[(3S,6S,12S,15S,18S,21S,24S,27R,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-4,10,13,16,19,22,25,28,35-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid has a molecular weight of 1380.48 g/mol, XLogP of 1.35, 13 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6S,12S,15S,18S,21S,24S,27R,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-4,10,13,16,19,22,25,28,35-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid is sourced from PubChem (CID 166611898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).