2-[(6S,12S,15S,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6-methyl-5,11,14,17,20,23,26,29,35-nonaoxo-4,10,13,16,19,22,25,28,34-nonazatricyclo[34.2.2.06,10]tetraconta-1(39),36(40),37-trien-18-yl]acetic acid

C66H73F2N15O14 — CID 166611885

IUPAC2-[(6S,12S,15S,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6-methyl-5,11,14,17,20,23,26,29,35-nonaoxo-4,10,13,16,19,22,25,28,34-nonazatricyclo[34.2.2.06,10]tetraconta-1(39),36(40),37-trien-18-yl]acetic acid
SMILESCC(=O)N[C@@H]1CCCNC(=O)c2ccc(cc2)CC(C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC1=O
InChIInChI=1S/C66H73F2N15O14/c1-34(84)76-48-5-3-19-71-58(90)37-10-6-35(7-11-37)21-49(57(69)89)82-65(97)66(2)18-4-20-83(66)64(96)54(22-36-8-14-43(85)15-9-36)81-62(94)52(27-42-31-70-33-75-42)79-63(95)53(28-56(87)88)80-61(93)51(24-39-30-73-47-17-13-41(68)26-45(39)47)78-60(92)50(77-55(86)32-74-59(48)91)23-38-29-72-46-16-12-40(67)25-44(38)46/h6-17,25-26,29-31,33,48-54,72-73,85H,3-5,18-24,27-28,32H2,1-2H3,(H2,69,89)(H,70,75)(H,71,90)(H,74,91)(H,76,84)(H,77,86)(H,78,92)(H,79,95)(H,80,93)(H,81,94)(H,82,97)(H,87,88)/t48-,49?,50+,51+,52+,53+,54+,66+/m1/s1
InChIKeyHJWRADTVRMRTCL-HQVZQOGWSA-N
MW1338.40 g/mol
LogP0.26
Rot. Bonds12

About 2-[(6S,12S,15S,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6-methyl-5,11,14,17,20,23,26,29,35-nonaoxo-4,10,13,16,19,22,25,28,34-nonazatricyclo[34.2.2.06,10]tetraconta-1(39),36(40),37-trien-18-yl]acetic acid

2-[(6S,12S,15S,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6-methyl-5,11,14,17,20,23,26,29,35-nonaoxo-4,10,13,16,19,22,25,28,34-nonazatricyclo[34.2.2.06,10]tetraconta-1(39),36(40),37-trien-18-yl]acetic acid (PubChem CID 166611885) has the molecular formula C66H73F2N15O14 and a molecular weight of 1338.40 g/mol. Its IUPAC name is 2-[(6S,12S,15S,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6-methyl-5,11,14,17,20,23,26,29,35-nonaoxo-4,10,13,16,19,22,25,28,34-nonazatricyclo[34.2.2.06,10]tetraconta-1(39),36(40),37-trien-18-yl]acetic acid.

Molecular Properties

Compound Name2-[(6S,12S,15S,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6-methyl-5,11,14,17,20,23,26,29,35-nonaoxo-4,10,13,16,19,22,25,28,34-nonazatricyclo[34.2.2.06,10]tetraconta-1(39),36(40),37-trien-18-yl]acetic acid
PubChem CID166611885
Molecular FormulaC66H73F2N15O14
Molecular Weight1338.40 g/mol
Exact Mass1337.54
IUPAC Name2-[(6S,12S,15S,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6-methyl-5,11,14,17,20,23,26,29,35-nonaoxo-4,10,13,16,19,22,25,28,34-nonazatricyclo[34.2.2.06,10]tetraconta-1(39),36(40),37-trien-18-yl]acetic acid
SMILESCC(=O)N[C@@H]1CCCNC(=O)c2ccc(cc2)CC(C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC1=O
InChIInChI=1S/C66H73F2N15O14/c1-34(84)76-48-5-3-19-71-58(90)37-10-6-35(7-11-37)21-49(57(69)89)82-65(97)66(2)18-4-20-83(66)64(96)54(22-36-8-14-43(85)15-9-36)81-62(94)52(27-42-31-70-33-75-42)79-63(95)53(28-56(87)88)80-61(93)51(24-39-30-73-47-17-13-41(68)26-45(39)47)78-60(92)50(77-55(86)32-74-59(48)91)23-38-29-72-46-16-12-40(67)25-44(38)46/h6-17,25-26,29-31,33,48-54,72-73,85H,3-5,18-24,27-28,32H2,1-2H3,(H2,69,89)(H,70,75)(H,71,90)(H,74,91)(H,76,84)(H,77,86)(H,78,92)(H,79,95)(H,80,93)(H,81,94)(H,82,97)(H,87,88)/t48-,49?,50+,51+,52+,53+,54+,66+/m1/s1
InChIKeyHJWRADTVRMRTCL-HQVZQOGWSA-N
XLogP0.26
TPSA443.09 Ų
H-Bond Donors15
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001338.40
LogP ≤ 50.26
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[(6S,12S,15S,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6-methyl-5,11,14,17,20,23,26,29,35-nonaoxo-4,10,13,16,19,22,25,28,34-nonazatricyclo[34.2.2.06,10]tetraconta-1(39),36(40),37-trien-18-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(6S,12S,15S,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6-methyl-5,11,14,17,20,23,26,29,35-nonaoxo-4,10,13,16,19,22,25,28,34-nonazatricyclo[34.2.2.06,10]tetraconta-1(39),36(40),37-trien-18-yl]acetic acid?
The IUPAC name of 2-[(6S,12S,15S,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6-methyl-5,11,14,17,20,23,26,29,35-nonaoxo-4,10,13,16,19,22,25,28,34-nonazatricyclo[34.2.2.06,10]tetraconta-1(39),36(40),37-trien-18-yl]acetic acid (CID 166611885) is 2-[(6S,12S,15S,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6-methyl-5,11,14,17,20,23,26,29,35-nonaoxo-4,10,13,16,19,22,25,28,34-nonazatricyclo[34.2.2.06,10]tetraconta-1(39),36(40),37-trien-18-yl]acetic acid.
What is the SMILES notation for 2-[(6S,12S,15S,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6-methyl-5,11,14,17,20,23,26,29,35-nonaoxo-4,10,13,16,19,22,25,28,34-nonazatricyclo[34.2.2.06,10]tetraconta-1(39),36(40),37-trien-18-yl]acetic acid?
The canonical SMILES for 2-[(6S,12S,15S,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6-methyl-5,11,14,17,20,23,26,29,35-nonaoxo-4,10,13,16,19,22,25,28,34-nonazatricyclo[34.2.2.06,10]tetraconta-1(39),36(40),37-trien-18-yl]acetic acid is CC(=O)N[C@@H]1CCCNC(=O)c2ccc(cc2)CC(C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC1=O.
What is the InChIKey of 2-[(6S,12S,15S,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6-methyl-5,11,14,17,20,23,26,29,35-nonaoxo-4,10,13,16,19,22,25,28,34-nonazatricyclo[34.2.2.06,10]tetraconta-1(39),36(40),37-trien-18-yl]acetic acid?
The InChIKey is HJWRADTVRMRTCL-HQVZQOGWSA-N. The full InChI is InChI=1S/C66H73F2N15O14/c1-34(84)76-48-5-3-19-71-58(90)37-10-6-35(7-11-37)21-49(57(69)89)82-65(97)66(2)18-4-20-83(66)64(96)54(22-36-8-14-43(85)15-9-36)81-62(94)52(27-42-31-70-33-75-42)79-63(95)53(28-56(87)88)80-61(93)51(24-39-30-73-47-17-13-41(68)26-45(39)47)78-60(92)50(77-55(86)32-74-59(48)91)23-38-29-72-46-16-12-40(67)25-44(38)46/h6-17,25-26,29-31,33,48-54,72-73,85H,3-5,18-24,27-28,32H2,1-2H3,(H2,69,89)(H,70,75)(H,71,90)(H,74,91)(H,76,84)(H,77,86)(H,78,92)(H,79,95)(H,80,93)(H,81,94)(H,82,97)(H,87,88)/t48-,49?,50+,51+,52+,53+,54+,66+/m1/s1.
What are the key properties of 2-[(6S,12S,15S,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6-methyl-5,11,14,17,20,23,26,29,35-nonaoxo-4,10,13,16,19,22,25,28,34-nonazatricyclo[34.2.2.06,10]tetraconta-1(39),36(40),37-trien-18-yl]acetic acid?
2-[(6S,12S,15S,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6-methyl-5,11,14,17,20,23,26,29,35-nonaoxo-4,10,13,16,19,22,25,28,34-nonazatricyclo[34.2.2.06,10]tetraconta-1(39),36(40),37-trien-18-yl]acetic acid has a molecular weight of 1338.40 g/mol, XLogP of 0.26, 12 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S,12S,15S,18S,21S,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6-methyl-5,11,14,17,20,23,26,29,35-nonaoxo-4,10,13,16,19,22,25,28,34-nonazatricyclo[34.2.2.06,10]tetraconta-1(39),36(40),37-trien-18-yl]acetic acid is sourced from PubChem (CID 166611885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).