2-[(3S,6S,12S,15S,18S,21S,24S,30S)-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-38-oxa-4,10,13,16,19,22,25,28,35-nonazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid

C68H77F2N15O15 — CID 166611921

IUPAC2-[(3S,6S,12S,15S,18S,21S,24S,30S)-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-38-oxa-4,10,13,16,19,22,25,28,35-nonazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid
SMILESCC(=O)N[C@H]1CCCCNC(=O)COc2ccc(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/C68H77F2N15O15/c1-36(86)78-50-6-3-4-20-73-58(89)34-100-45-15-9-38(10-16-45)22-51(60(71)92)84-67(99)68(2)19-5-21-85(68)66(98)56(23-37-7-13-44(87)14-8-37)83-64(96)54(28-43-32-72-35-77-43)81-65(97)55(29-59(90)91)82-63(95)53(25-40-31-75-49-18-12-42(70)27-47(40)49)80-62(94)52(79-57(88)33-76-61(50)93)24-39-30-74-48-17-11-41(69)26-46(39)48/h7-18,26-27,30-32,35,50-56,74-75,87H,3-6,19-25,28-29,33-34H2,1-2H3,(H2,71,92)(H,72,77)(H,73,89)(H,76,93)(H,78,86)(H,79,88)(H,80,94)(H,81,97)(H,82,95)(H,83,96)(H,84,99)(H,90,91)/t50-,51-,52-,53-,54-,55-,56-,68-/m0/s1
InChIKeyBPDDXYVTWKHSPJ-BUFVAJNJSA-N
MW1382.45 g/mol
LogP0.42
Rot. Bonds12

About 2-[(3S,6S,12S,15S,18S,21S,24S,30S)-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-38-oxa-4,10,13,16,19,22,25,28,35-nonazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid

2-[(3S,6S,12S,15S,18S,21S,24S,30S)-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-38-oxa-4,10,13,16,19,22,25,28,35-nonazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid (PubChem CID 166611921) has the molecular formula C68H77F2N15O15 and a molecular weight of 1382.45 g/mol. Its IUPAC name is 2-[(3S,6S,12S,15S,18S,21S,24S,30S)-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-38-oxa-4,10,13,16,19,22,25,28,35-nonazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,6S,12S,15S,18S,21S,24S,30S)-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-38-oxa-4,10,13,16,19,22,25,28,35-nonazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid
PubChem CID166611921
Molecular FormulaC68H77F2N15O15
Molecular Weight1382.45 g/mol
Exact Mass1381.57
IUPAC Name2-[(3S,6S,12S,15S,18S,21S,24S,30S)-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-38-oxa-4,10,13,16,19,22,25,28,35-nonazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid
SMILESCC(=O)N[C@H]1CCCCNC(=O)COc2ccc(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/C68H77F2N15O15/c1-36(86)78-50-6-3-4-20-73-58(89)34-100-45-15-9-38(10-16-45)22-51(60(71)92)84-67(99)68(2)19-5-21-85(68)66(98)56(23-37-7-13-44(87)14-8-37)83-64(96)54(28-43-32-72-35-77-43)81-65(97)55(29-59(90)91)82-63(95)53(25-40-31-75-49-18-12-42(70)27-47(40)49)80-62(94)52(79-57(88)33-76-61(50)93)24-39-30-74-48-17-11-41(69)26-46(39)48/h7-18,26-27,30-32,35,50-56,74-75,87H,3-6,19-25,28-29,33-34H2,1-2H3,(H2,71,92)(H,72,77)(H,73,89)(H,76,93)(H,78,86)(H,79,88)(H,80,94)(H,81,97)(H,82,95)(H,83,96)(H,84,99)(H,90,91)/t50-,51-,52-,53-,54-,55-,56-,68-/m0/s1
InChIKeyBPDDXYVTWKHSPJ-BUFVAJNJSA-N
XLogP0.42
TPSA452.32 Ų
H-Bond Donors15
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001382.45
LogP ≤ 50.42
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[(3S,6S,12S,15S,18S,21S,24S,30S)-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-38-oxa-4,10,13,16,19,22,25,28,35-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,15S,18S,21S,24S,30S)-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-38-oxa-4,10,13,16,19,22,25,28,35-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,15S,18S,21S,24S,30S)-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-38-oxa-4,10,13,16,19,22,25,28,35-nonazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid (CID 166611921) is 2-[(3S,6S,12S,15S,18S,21S,24S,30S)-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-38-oxa-4,10,13,16,19,22,25,28,35-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,15S,18S,21S,24S,30S)-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-38-oxa-4,10,13,16,19,22,25,28,35-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,15S,18S,21S,24S,30S)-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-38-oxa-4,10,13,16,19,22,25,28,35-nonazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid is CC(=O)N[C@H]1CCCCNC(=O)COc2ccc(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,30S)-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-38-oxa-4,10,13,16,19,22,25,28,35-nonazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid?
The InChIKey is BPDDXYVTWKHSPJ-BUFVAJNJSA-N. The full InChI is InChI=1S/C68H77F2N15O15/c1-36(86)78-50-6-3-4-20-73-58(89)34-100-45-15-9-38(10-16-45)22-51(60(71)92)84-67(99)68(2)19-5-21-85(68)66(98)56(23-37-7-13-44(87)14-8-37)83-64(96)54(28-43-32-72-35-77-43)81-65(97)55(29-59(90)91)82-63(95)53(25-40-31-75-49-18-12-42(70)27-47(40)49)80-62(94)52(79-57(88)33-76-61(50)93)24-39-30-74-48-17-11-41(69)26-46(39)48/h7-18,26-27,30-32,35,50-56,74-75,87H,3-6,19-25,28-29,33-34H2,1-2H3,(H2,71,92)(H,72,77)(H,73,89)(H,76,93)(H,78,86)(H,79,88)(H,80,94)(H,81,97)(H,82,95)(H,83,96)(H,84,99)(H,90,91)/t50-,51-,52-,53-,54-,55-,56-,68-/m0/s1.
What are the key properties of 2-[(3S,6S,12S,15S,18S,21S,24S,30S)-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-38-oxa-4,10,13,16,19,22,25,28,35-nonazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid?
2-[(3S,6S,12S,15S,18S,21S,24S,30S)-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-38-oxa-4,10,13,16,19,22,25,28,35-nonazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid has a molecular weight of 1382.45 g/mol, XLogP of 0.42, 12 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6S,12S,15S,18S,21S,24S,30S)-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-38-oxa-4,10,13,16,19,22,25,28,35-nonazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid is sourced from PubChem (CID 166611921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).