2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-40-oxa-4,10,13,16,19,22,25,28,31,37-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid

C70H80F2N16O16 — CID 166611875

IUPAC2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-40-oxa-4,10,13,16,19,22,25,28,31,37-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid
SMILESCC(=O)N[C@H]1CCC(=O)NCCOc2ccc(cc2)C[C@@H](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)CNC(=O)[C@H](C)NC1=O
InChIInChI=1S/C70H80F2N16O16/c1-36-62(96)78-34-59(92)82-53(25-40-31-76-49-15-9-42(71)27-47(40)49)64(98)83-54(26-41-32-77-50-16-10-43(72)28-48(41)50)65(99)85-56(30-60(93)94)67(101)84-55(29-44-33-74-35-79-44)66(100)86-57(24-38-5-11-45(90)12-6-38)68(102)88-21-4-19-70(88,3)69(103)87-52(61(73)95)23-39-7-13-46(14-8-39)104-22-20-75-58(91)18-17-51(63(97)80-36)81-37(2)89/h5-16,27-28,31-33,35-36,51-57,76-77,90H,4,17-26,29-30,34H2,1-3H3,(H2,73,95)(H,74,79)(H,75,91)(H,78,96)(H,80,97)(H,81,89)(H,82,92)(H,83,98)(H,84,101)(H,85,99)(H,86,100)(H,87,103)(H,93,94)/t36-,51-,52-,53-,54-,55-,56-,57-,70-/m0/s1
InChIKeyXHXAYPHPTBZIQO-BFYUBHDCSA-N
MW1439.50 g/mol
LogP-0.47
Rot. Bonds12

About 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-40-oxa-4,10,13,16,19,22,25,28,31,37-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid

2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-40-oxa-4,10,13,16,19,22,25,28,31,37-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid (PubChem CID 166611875) has the molecular formula C70H80F2N16O16 and a molecular weight of 1439.50 g/mol. Its IUPAC name is 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-40-oxa-4,10,13,16,19,22,25,28,31,37-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-40-oxa-4,10,13,16,19,22,25,28,31,37-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid
PubChem CID166611875
Molecular FormulaC70H80F2N16O16
Molecular Weight1439.50 g/mol
Exact Mass1438.59
IUPAC Name2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-40-oxa-4,10,13,16,19,22,25,28,31,37-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid
SMILESCC(=O)N[C@H]1CCC(=O)NCCOc2ccc(cc2)C[C@@H](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)CNC(=O)[C@H](C)NC1=O
InChIInChI=1S/C70H80F2N16O16/c1-36-62(96)78-34-59(92)82-53(25-40-31-76-49-15-9-42(71)27-47(40)49)64(98)83-54(26-41-32-77-50-16-10-43(72)28-48(41)50)65(99)85-56(30-60(93)94)67(101)84-55(29-44-33-74-35-79-44)66(100)86-57(24-38-5-11-45(90)12-6-38)68(102)88-21-4-19-70(88,3)69(103)87-52(61(73)95)23-39-7-13-46(14-8-39)104-22-20-75-58(91)18-17-51(63(97)80-36)81-37(2)89/h5-16,27-28,31-33,35-36,51-57,76-77,90H,4,17-26,29-30,34H2,1-3H3,(H2,73,95)(H,74,79)(H,75,91)(H,78,96)(H,80,97)(H,81,89)(H,82,92)(H,83,98)(H,84,101)(H,85,99)(H,86,100)(H,87,103)(H,93,94)/t36-,51-,52-,53-,54-,55-,56-,57-,70-/m0/s1
InChIKeyXHXAYPHPTBZIQO-BFYUBHDCSA-N
XLogP-0.47
TPSA481.42 Ų
H-Bond Donors16
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001439.50
LogP ≤ 5-0.47
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-40-oxa-4,10,13,16,19,22,25,28,31,37-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-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,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-40-oxa-4,10,13,16,19,22,25,28,31,37-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid?
The IUPAC name of 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-40-oxa-4,10,13,16,19,22,25,28,31,37-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid (CID 166611875) is 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-40-oxa-4,10,13,16,19,22,25,28,31,37-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid.
What is the SMILES notation for 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-40-oxa-4,10,13,16,19,22,25,28,31,37-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid?
The canonical SMILES for 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-40-oxa-4,10,13,16,19,22,25,28,31,37-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid is CC(=O)N[C@H]1CCC(=O)NCCOc2ccc(cc2)C[C@@H](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)CNC(=O)[C@H](C)NC1=O.
What is the InChIKey of 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-40-oxa-4,10,13,16,19,22,25,28,31,37-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid?
The InChIKey is XHXAYPHPTBZIQO-BFYUBHDCSA-N. The full InChI is InChI=1S/C70H80F2N16O16/c1-36-62(96)78-34-59(92)82-53(25-40-31-76-49-15-9-42(71)27-47(40)49)64(98)83-54(26-41-32-77-50-16-10-43(72)28-48(41)50)65(99)85-56(30-60(93)94)67(101)84-55(29-44-33-74-35-79-44)66(100)86-57(24-38-5-11-45(90)12-6-38)68(102)88-21-4-19-70(88,3)69(103)87-52(61(73)95)23-39-7-13-46(14-8-39)104-22-20-75-58(91)18-17-51(63(97)80-36)81-37(2)89/h5-16,27-28,31-33,35-36,51-57,76-77,90H,4,17-26,29-30,34H2,1-3H3,(H2,73,95)(H,74,79)(H,75,91)(H,78,96)(H,80,97)(H,81,89)(H,82,92)(H,83,98)(H,84,101)(H,85,99)(H,86,100)(H,87,103)(H,93,94)/t36-,51-,52-,53-,54-,55-,56-,57-,70-/m0/s1.
What are the key properties of 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-40-oxa-4,10,13,16,19,22,25,28,31,37-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid?
2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-40-oxa-4,10,13,16,19,22,25,28,31,37-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid has a molecular weight of 1439.50 g/mol, XLogP of -0.47, 12 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-40-oxa-4,10,13,16,19,22,25,28,31,37-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid is sourced from PubChem (CID 166611875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).