2-[(3S,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-5-ylmethyl)-6-methyl-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

C67H75F2N15O14 — CID 166611859

IUPAC2-[(3S,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-5-ylmethyl)-6-methyl-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
SMILESCC(=O)N[C@@H]1CCCCNC(=O)c2ccc(cc2)C[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)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/C67H75F2N15O14/c1-35(85)77-49-6-3-4-20-72-59(91)38-11-7-36(8-12-38)22-50(58(70)90)83-66(98)67(2)19-5-21-84(67)65(97)55(23-37-9-15-44(86)16-10-37)82-63(95)53(28-43-32-71-34-76-43)80-64(96)54(29-57(88)89)81-62(94)52(25-40-31-74-48-18-14-42(69)27-46(40)48)79-61(93)51(78-56(87)33-75-60(49)92)24-39-30-73-47-17-13-41(68)26-45(39)47/h7-18,26-27,30-32,34,49-55,73-74,86H,3-6,19-25,28-29,33H2,1-2H3,(H2,70,90)(H,71,76)(H,72,91)(H,75,92)(H,77,85)(H,78,87)(H,79,93)(H,80,96)(H,81,94)(H,82,95)(H,83,98)(H,88,89)/t49-,50+,51+,52+,53+,54+,55+,67+/m1/s1
InChIKeyQSQIUHYDUXLSSG-KEFCLVTESA-N
MW1352.42 g/mol
LogP0.65
Rot. Bonds12

About 2-[(3S,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-5-ylmethyl)-6-methyl-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,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6-methyl-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 166611859) has the molecular formula C67H75F2N15O14 and a molecular weight of 1352.42 g/mol. Its IUPAC name is 2-[(3S,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-5-ylmethyl)-6-methyl-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,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6-methyl-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 CID166611859
Molecular FormulaC67H75F2N15O14
Molecular Weight1352.42 g/mol
Exact Mass1351.56
IUPAC Name2-[(3S,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-5-ylmethyl)-6-methyl-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
SMILESCC(=O)N[C@@H]1CCCCNC(=O)c2ccc(cc2)C[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)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/C67H75F2N15O14/c1-35(85)77-49-6-3-4-20-72-59(91)38-11-7-36(8-12-38)22-50(58(70)90)83-66(98)67(2)19-5-21-84(67)65(97)55(23-37-9-15-44(86)16-10-37)82-63(95)53(28-43-32-71-34-76-43)80-64(96)54(29-57(88)89)81-62(94)52(25-40-31-74-48-18-14-42(69)27-46(40)48)79-61(93)51(78-56(87)33-75-60(49)92)24-39-30-73-47-17-13-41(68)26-45(39)47/h7-18,26-27,30-32,34,49-55,73-74,86H,3-6,19-25,28-29,33H2,1-2H3,(H2,70,90)(H,71,76)(H,72,91)(H,75,92)(H,77,85)(H,78,87)(H,79,93)(H,80,96)(H,81,94)(H,82,95)(H,83,98)(H,88,89)/t49-,50+,51+,52+,53+,54+,55+,67+/m1/s1
InChIKeyQSQIUHYDUXLSSG-KEFCLVTESA-N
XLogP0.65
TPSA443.09 Ų
H-Bond Donors15
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001352.42
LogP ≤ 50.65
H-Bond Donors ≤ 515
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,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6-methyl-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,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6-methyl-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,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6-methyl-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 166611859) is 2-[(3S,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-5-ylmethyl)-6-methyl-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,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6-methyl-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,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6-methyl-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 CC(=O)N[C@@H]1CCCCNC(=O)c2ccc(cc2)C[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)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-[(3S,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-5-ylmethyl)-6-methyl-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 QSQIUHYDUXLSSG-KEFCLVTESA-N. The full InChI is InChI=1S/C67H75F2N15O14/c1-35(85)77-49-6-3-4-20-72-59(91)38-11-7-36(8-12-38)22-50(58(70)90)83-66(98)67(2)19-5-21-84(67)65(97)55(23-37-9-15-44(86)16-10-37)82-63(95)53(28-43-32-71-34-76-43)80-64(96)54(29-57(88)89)81-62(94)52(25-40-31-74-48-18-14-42(69)27-46(40)48)79-61(93)51(78-56(87)33-75-60(49)92)24-39-30-73-47-17-13-41(68)26-45(39)47/h7-18,26-27,30-32,34,49-55,73-74,86H,3-6,19-25,28-29,33H2,1-2H3,(H2,70,90)(H,71,76)(H,72,91)(H,75,92)(H,77,85)(H,78,87)(H,79,93)(H,80,96)(H,81,94)(H,82,95)(H,83,98)(H,88,89)/t49-,50+,51+,52+,53+,54+,55+,67+/m1/s1.
What are the key properties of 2-[(3S,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-5-ylmethyl)-6-methyl-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,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6-methyl-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 1352.42 g/mol, XLogP of 0.65, 12 rotatable bonds, 15 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,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6-methyl-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 166611859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).