2-[(3S,6S,12S,15R,18S,21S,24S,30S,33R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-33-(2-oxopropyl)-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,22,25,28,31,37-nonazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid

C72H81F2N13O15 — CID 157159493

IUPAC2-[(3S,6S,12S,15R,18S,21S,24S,30S,33R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-33-(2-oxopropyl)-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,22,25,28,31,37-nonazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid
SMILESCC(=O)C[C@H]1CCCNC(=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](CC2=CN=CC2)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3cc(F)ccc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](C)NC1=O
InChIInChI=1S/C72H81F2N13O15/c1-38(88)24-44-6-4-21-77-65(96)43-11-7-40(8-12-43)26-56(63(75)94)86-71(102)72(3)20-5-23-87(72)70(101)59(27-41-9-15-50(89)16-10-41)85-67(98)45(25-42-19-22-76-34-42)30-60(90)55(33-62(92)93)83-69(100)58(28-46-35-79-54-32-49(74)13-17-51(46)54)84-68(99)57(29-47-36-78-53-18-14-48(73)31-52(47)53)82-61(91)37-80-64(95)39(2)81-66(44)97/h7-18,22,31-32,34-36,39,44-45,55-59,78-79,89H,4-6,19-21,23-30,33,37H2,1-3H3,(H2,75,94)(H,77,96)(H,80,95)(H,81,97)(H,82,91)(H,83,100)(H,84,99)(H,85,98)(H,86,102)(H,92,93)/t39-,44+,45+,55-,56-,57-,58-,59-,72-/m0/s1
InChIKeyAMEWJRUKBNTNQD-PIDCFBKWSA-N
MW1406.51 g/mol
LogP2.73
Rot. Bonds13

About 2-[(3S,6S,12S,15R,18S,21S,24S,30S,33R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-33-(2-oxopropyl)-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,22,25,28,31,37-nonazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid

2-[(3S,6S,12S,15R,18S,21S,24S,30S,33R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-33-(2-oxopropyl)-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,22,25,28,31,37-nonazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid (PubChem CID 157159493) has the molecular formula C72H81F2N13O15 and a molecular weight of 1406.51 g/mol. Its IUPAC name is 2-[(3S,6S,12S,15R,18S,21S,24S,30S,33R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-33-(2-oxopropyl)-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,22,25,28,31,37-nonazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,6S,12S,15R,18S,21S,24S,30S,33R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-33-(2-oxopropyl)-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,22,25,28,31,37-nonazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid
PubChem CID157159493
Molecular FormulaC72H81F2N13O15
Molecular Weight1406.51 g/mol
Exact Mass1405.59
IUPAC Name2-[(3S,6S,12S,15R,18S,21S,24S,30S,33R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-33-(2-oxopropyl)-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,22,25,28,31,37-nonazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid
SMILESCC(=O)C[C@H]1CCCNC(=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](CC2=CN=CC2)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3cc(F)ccc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](C)NC1=O
InChIInChI=1S/C72H81F2N13O15/c1-38(88)24-44-6-4-21-77-65(96)43-11-7-40(8-12-43)26-56(63(75)94)86-71(102)72(3)20-5-23-87(72)70(101)59(27-41-9-15-50(89)16-10-41)85-67(98)45(25-42-19-22-76-34-42)30-60(90)55(33-62(92)93)83-69(100)58(28-46-35-79-54-32-49(74)13-17-51(46)54)84-68(99)57(29-47-36-78-53-18-14-48(73)31-52(47)53)82-61(91)37-80-64(95)39(2)81-66(44)97/h7-18,22,31-32,34-36,39,44-45,55-59,78-79,89H,4-6,19-21,23-30,33,37H2,1-3H3,(H2,75,94)(H,77,96)(H,80,95)(H,81,97)(H,82,91)(H,83,100)(H,84,99)(H,85,98)(H,86,102)(H,92,93)/t39-,44+,45+,55-,56-,57-,58-,59-,72-/m0/s1
InChIKeyAMEWJRUKBNTNQD-PIDCFBKWSA-N
XLogP2.73
TPSA431.81 Ų
H-Bond Donors13
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001406.51
LogP ≤ 52.73
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[(3S,6S,12S,15R,18S,21S,24S,30S,33R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-33-(2-oxopropyl)-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,22,25,28,31,37-nonazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,12S,15R,18S,21S,24S,30S,33R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-33-(2-oxopropyl)-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,22,25,28,31,37-nonazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid?
The IUPAC name of 2-[(3S,6S,12S,15R,18S,21S,24S,30S,33R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-33-(2-oxopropyl)-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,22,25,28,31,37-nonazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid (CID 157159493) is 2-[(3S,6S,12S,15R,18S,21S,24S,30S,33R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-33-(2-oxopropyl)-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,22,25,28,31,37-nonazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid.
What is the SMILES notation for 2-[(3S,6S,12S,15R,18S,21S,24S,30S,33R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-33-(2-oxopropyl)-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,22,25,28,31,37-nonazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid?
The canonical SMILES for 2-[(3S,6S,12S,15R,18S,21S,24S,30S,33R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-33-(2-oxopropyl)-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,22,25,28,31,37-nonazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid is CC(=O)C[C@H]1CCCNC(=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](CC2=CN=CC2)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3cc(F)ccc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](C)NC1=O.
What is the InChIKey of 2-[(3S,6S,12S,15R,18S,21S,24S,30S,33R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-33-(2-oxopropyl)-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,22,25,28,31,37-nonazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid?
The InChIKey is AMEWJRUKBNTNQD-PIDCFBKWSA-N. The full InChI is InChI=1S/C72H81F2N13O15/c1-38(88)24-44-6-4-21-77-65(96)43-11-7-40(8-12-43)26-56(63(75)94)86-71(102)72(3)20-5-23-87(72)70(101)59(27-41-9-15-50(89)16-10-41)85-67(98)45(25-42-19-22-76-34-42)30-60(90)55(33-62(92)93)83-69(100)58(28-46-35-79-54-32-49(74)13-17-51(46)54)84-68(99)57(29-47-36-78-53-18-14-48(73)31-52(47)53)82-61(91)37-80-64(95)39(2)81-66(44)97/h7-18,22,31-32,34-36,39,44-45,55-59,78-79,89H,4-6,19-21,23-30,33,37H2,1-3H3,(H2,75,94)(H,77,96)(H,80,95)(H,81,97)(H,82,91)(H,83,100)(H,84,99)(H,85,98)(H,86,102)(H,92,93)/t39-,44+,45+,55-,56-,57-,58-,59-,72-/m0/s1.
What are the key properties of 2-[(3S,6S,12S,15R,18S,21S,24S,30S,33R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-33-(2-oxopropyl)-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,22,25,28,31,37-nonazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid?
2-[(3S,6S,12S,15R,18S,21S,24S,30S,33R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-33-(2-oxopropyl)-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,22,25,28,31,37-nonazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid has a molecular weight of 1406.51 g/mol, XLogP of 2.73, 13 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6S,12S,15R,18S,21S,24S,30S,33R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-33-(2-oxopropyl)-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,22,25,28,31,37-nonazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid is sourced from PubChem (CID 157159493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).