2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,39-decaoxo-4,10,13,16,19,22,25,28,31,38-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid

C70H80F2N16O15 — CID 166611876

IUPAC2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,39-decaoxo-4,10,13,16,19,22,25,28,31,38-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-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]c3cc(F)ccc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](C)NC1=O
InChIInChI=1S/C70H80F2N16O15/c1-36-61(95)78-34-58(91)82-53(26-42-32-76-49-19-15-43(71)27-48(42)49)64(98)83-54(25-41-31-77-51-28-44(72)14-18-47(41)51)65(99)85-56(30-59(92)93)67(101)84-55(29-45-33-74-35-79-45)66(100)86-57(24-39-10-16-46(90)17-11-39)68(102)88-22-6-20-70(88,3)69(103)87-52(60(73)94)23-38-8-12-40(13-9-38)62(96)75-21-5-4-7-50(63(97)80-36)81-37(2)89/h8-19,27-28,31-33,35-36,50,52-57,76-77,90H,4-7,20-26,29-30,34H2,1-3H3,(H2,73,94)(H,74,79)(H,75,96)(H,78,95)(H,80,97)(H,81,89)(H,82,91)(H,83,98)(H,84,101)(H,85,99)(H,86,100)(H,87,103)(H,92,93)/t36-,50-,52-,53-,54-,55-,56-,57-,70-/m0/s1
InChIKeyBOEQQAQLLWKPTJ-ORZSHNLESA-N
MW1423.50 g/mol
LogP0.16
Rot. Bonds12

About 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,39-decaoxo-4,10,13,16,19,22,25,28,31,38-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid

2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,39-decaoxo-4,10,13,16,19,22,25,28,31,38-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid (PubChem CID 166611876) has the molecular formula C70H80F2N16O15 and a molecular weight of 1423.50 g/mol. Its IUPAC name is 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,39-decaoxo-4,10,13,16,19,22,25,28,31,38-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,39-decaoxo-4,10,13,16,19,22,25,28,31,38-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid
PubChem CID166611876
Molecular FormulaC70H80F2N16O15
Molecular Weight1423.50 g/mol
Exact Mass1422.60
IUPAC Name2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,39-decaoxo-4,10,13,16,19,22,25,28,31,38-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-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]c3cc(F)ccc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](C)NC1=O
InChIInChI=1S/C70H80F2N16O15/c1-36-61(95)78-34-58(91)82-53(26-42-32-76-49-19-15-43(71)27-48(42)49)64(98)83-54(25-41-31-77-51-28-44(72)14-18-47(41)51)65(99)85-56(30-59(92)93)67(101)84-55(29-45-33-74-35-79-45)66(100)86-57(24-39-10-16-46(90)17-11-39)68(102)88-22-6-20-70(88,3)69(103)87-52(60(73)94)23-38-8-12-40(13-9-38)62(96)75-21-5-4-7-50(63(97)80-36)81-37(2)89/h8-19,27-28,31-33,35-36,50,52-57,76-77,90H,4-7,20-26,29-30,34H2,1-3H3,(H2,73,94)(H,74,79)(H,75,96)(H,78,95)(H,80,97)(H,81,89)(H,82,91)(H,83,98)(H,84,101)(H,85,99)(H,86,100)(H,87,103)(H,92,93)/t36-,50-,52-,53-,54-,55-,56-,57-,70-/m0/s1
InChIKeyBOEQQAQLLWKPTJ-ORZSHNLESA-N
XLogP0.16
TPSA472.19 Ų
H-Bond Donors16
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001423.50
LogP ≤ 50.16
H-Bond Donors ≤ 516
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,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,39-decaoxo-4,10,13,16,19,22,25,28,31,38-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-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-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,39-decaoxo-4,10,13,16,19,22,25,28,31,38-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid?
The IUPAC name of 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,39-decaoxo-4,10,13,16,19,22,25,28,31,38-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid (CID 166611876) is 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,39-decaoxo-4,10,13,16,19,22,25,28,31,38-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-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-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,39-decaoxo-4,10,13,16,19,22,25,28,31,38-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid?
The canonical SMILES for 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,39-decaoxo-4,10,13,16,19,22,25,28,31,38-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-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]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,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,39-decaoxo-4,10,13,16,19,22,25,28,31,38-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid?
The InChIKey is BOEQQAQLLWKPTJ-ORZSHNLESA-N. The full InChI is InChI=1S/C70H80F2N16O15/c1-36-61(95)78-34-58(91)82-53(26-42-32-76-49-19-15-43(71)27-48(42)49)64(98)83-54(25-41-31-77-51-28-44(72)14-18-47(41)51)65(99)85-56(30-59(92)93)67(101)84-55(29-45-33-74-35-79-45)66(100)86-57(24-39-10-16-46(90)17-11-39)68(102)88-22-6-20-70(88,3)69(103)87-52(60(73)94)23-38-8-12-40(13-9-38)62(96)75-21-5-4-7-50(63(97)80-36)81-37(2)89/h8-19,27-28,31-33,35-36,50,52-57,76-77,90H,4-7,20-26,29-30,34H2,1-3H3,(H2,73,94)(H,74,79)(H,75,96)(H,78,95)(H,80,97)(H,81,89)(H,82,91)(H,83,98)(H,84,101)(H,85,99)(H,86,100)(H,87,103)(H,92,93)/t36-,50-,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-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,39-decaoxo-4,10,13,16,19,22,25,28,31,38-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid?
2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,39-decaoxo-4,10,13,16,19,22,25,28,31,38-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid has a molecular weight of 1423.50 g/mol, XLogP of 0.16, 12 rotatable bonds, 16 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,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,39-decaoxo-4,10,13,16,19,22,25,28,31,38-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid is sourced from PubChem (CID 166611876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).