2-[(3S,6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,40-decaoxo-4,10,13,16,19,22,25,28,31,39-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid

C76H93F2N17O15 — CID 166611944

IUPAC2-[(3S,6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,40-decaoxo-4,10,13,16,19,22,25,28,31,39-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(C)=O)CCCCCNC(=O)c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C76H93F2N17O15/c1-41-66(100)89-59(31-46-37-83-54-23-19-48(77)33-52(46)54)70(104)90-60(32-47-38-84-55-24-20-49(78)34-53(47)55)71(105)92-62(36-64(97)98)73(107)91-61(35-50-39-81-40-85-50)72(106)93-63(30-44-15-21-51(110-4)22-16-44)74(108)95-28-10-25-76(95,3)75(109)94-58(65(80)99)29-43-13-17-45(18-14-43)67(101)82-27-9-5-6-11-56(87-42(2)96)69(103)88-57(68(102)86-41)12-7-8-26-79/h13-24,33-34,37-41,56-63,83-84H,5-12,25-32,35-36,79H2,1-4H3,(H2,80,99)(H,81,85)(H,82,101)(H,86,102)(H,87,96)(H,88,103)(H,89,100)(H,90,104)(H,91,107)(H,92,105)(H,93,106)(H,94,109)(H,97,98)/t41-,56+,57+,58+,59+,60+,61+,62+,63+,76+/m1/s1
InChIKeySCMDQZAAPDKIHV-HFIVXQKPSA-N
MW1522.68 g/mol
LogP1.35
Rot. Bonds17

About 2-[(3S,6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,40-decaoxo-4,10,13,16,19,22,25,28,31,39-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,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,40-decaoxo-4,10,13,16,19,22,25,28,31,39-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid (PubChem CID 166611944) has the molecular formula C76H93F2N17O15 and a molecular weight of 1522.68 g/mol. Its IUPAC name is 2-[(3S,6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,40-decaoxo-4,10,13,16,19,22,25,28,31,39-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,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,40-decaoxo-4,10,13,16,19,22,25,28,31,39-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid
PubChem CID166611944
Molecular FormulaC76H93F2N17O15
Molecular Weight1522.68 g/mol
Exact Mass1521.70
IUPAC Name2-[(3S,6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,40-decaoxo-4,10,13,16,19,22,25,28,31,39-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(C)=O)CCCCCNC(=O)c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C76H93F2N17O15/c1-41-66(100)89-59(31-46-37-83-54-23-19-48(77)33-52(46)54)70(104)90-60(32-47-38-84-55-24-20-49(78)34-53(47)55)71(105)92-62(36-64(97)98)73(107)91-61(35-50-39-81-40-85-50)72(106)93-63(30-44-15-21-51(110-4)22-16-44)74(108)95-28-10-25-76(95,3)75(109)94-58(65(80)99)29-43-13-17-45(18-14-43)67(101)82-27-9-5-6-11-56(87-42(2)96)69(103)88-57(68(102)86-41)12-7-8-26-79/h13-24,33-34,37-41,56-63,83-84H,5-12,25-32,35-36,79H2,1-4H3,(H2,80,99)(H,81,85)(H,82,101)(H,86,102)(H,87,96)(H,88,103)(H,89,100)(H,90,104)(H,91,107)(H,92,105)(H,93,106)(H,94,109)(H,97,98)/t41-,56+,57+,58+,59+,60+,61+,62+,63+,76+/m1/s1
InChIKeySCMDQZAAPDKIHV-HFIVXQKPSA-N
XLogP1.35
TPSA487.21 Ų
H-Bond Donors16
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001522.68
LogP ≤ 51.35
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[(3S,6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,40-decaoxo-4,10,13,16,19,22,25,28,31,39-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,40-decaoxo-4,10,13,16,19,22,25,28,31,39-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,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,40-decaoxo-4,10,13,16,19,22,25,28,31,39-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid (CID 166611944) is 2-[(3S,6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,40-decaoxo-4,10,13,16,19,22,25,28,31,39-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,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,40-decaoxo-4,10,13,16,19,22,25,28,31,39-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,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,40-decaoxo-4,10,13,16,19,22,25,28,31,39-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid is COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(C)=O)CCCCCNC(=O)c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.
What is the InChIKey of 2-[(3S,6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,40-decaoxo-4,10,13,16,19,22,25,28,31,39-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid?
The InChIKey is SCMDQZAAPDKIHV-HFIVXQKPSA-N. The full InChI is InChI=1S/C76H93F2N17O15/c1-41-66(100)89-59(31-46-37-83-54-23-19-48(77)33-52(46)54)70(104)90-60(32-47-38-84-55-24-20-49(78)34-53(47)55)71(105)92-62(36-64(97)98)73(107)91-61(35-50-39-81-40-85-50)72(106)93-63(30-44-15-21-51(110-4)22-16-44)74(108)95-28-10-25-76(95,3)75(109)94-58(65(80)99)29-43-13-17-45(18-14-43)67(101)82-27-9-5-6-11-56(87-42(2)96)69(103)88-57(68(102)86-41)12-7-8-26-79/h13-24,33-34,37-41,56-63,83-84H,5-12,25-32,35-36,79H2,1-4H3,(H2,80,99)(H,81,85)(H,82,101)(H,86,102)(H,87,96)(H,88,103)(H,89,100)(H,90,104)(H,91,107)(H,92,105)(H,93,106)(H,94,109)(H,97,98)/t41-,56+,57+,58+,59+,60+,61+,62+,63+,76+/m1/s1.
What are the key properties of 2-[(3S,6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,40-decaoxo-4,10,13,16,19,22,25,28,31,39-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,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,40-decaoxo-4,10,13,16,19,22,25,28,31,39-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid has a molecular weight of 1522.68 g/mol, XLogP of 1.35, 17 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,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,40-decaoxo-4,10,13,16,19,22,25,28,31,39-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid is sourced from PubChem (CID 166611944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).