2-[(3S,6S,12S,15S,18S,21S,24S,27S)-3-(2-amino-2-oxoethyl)-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-2,5,11,14,17,20,23,26,29-nonaoxo-1,4,10,13,16,19,22,25,28-nonazatricyclo[30.2.2.06,10]hexatriacontan-18-yl]acetic acid

C63H74F2N14O13 — CID 158525513

IUPAC2-[(3S,6S,12S,15S,18S,21S,24S,27S)-3-(2-amino-2-oxoethyl)-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-2,5,11,14,17,20,23,26,29-nonaoxo-1,4,10,13,16,19,22,25,28-nonazatricyclo[30.2.2.06,10]hexatriacontan-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)CCC3CCN(CC3)C(=O)[C@H](CC(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C63H74F2N14O13/c1-33-55(84)72-46(22-36-29-68-44-12-8-38(64)24-42(36)44)56(85)73-47(23-37-30-69-45-13-9-39(65)25-43(37)45)57(86)75-49(28-54(82)83)59(88)74-48(26-40-31-67-32-70-40)58(87)76-50(21-35-5-10-41(92-3)11-6-35)61(90)79-18-4-17-63(79,2)62(91)77-51(27-52(66)80)60(89)78-19-15-34(16-20-78)7-14-53(81)71-33/h5-6,8-13,24-25,29-34,46-51,68-69H,4,7,14-23,26-28H2,1-3H3,(H2,66,80)(H,67,70)(H,71,81)(H,72,84)(H,73,85)(H,74,88)(H,75,86)(H,76,87)(H,77,91)(H,82,83)/t33-,46-,47-,48-,49-,50-,51-,63-/m0/s1
InChIKeyHMSVYVLLKIGLFT-BLURJHNKSA-N
MW1273.37 g/mol
LogP1.11
Rot. Bonds13

About 2-[(3S,6S,12S,15S,18S,21S,24S,27S)-3-(2-amino-2-oxoethyl)-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-2,5,11,14,17,20,23,26,29-nonaoxo-1,4,10,13,16,19,22,25,28-nonazatricyclo[30.2.2.06,10]hexatriacontan-18-yl]acetic acid

2-[(3S,6S,12S,15S,18S,21S,24S,27S)-3-(2-amino-2-oxoethyl)-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-2,5,11,14,17,20,23,26,29-nonaoxo-1,4,10,13,16,19,22,25,28-nonazatricyclo[30.2.2.06,10]hexatriacontan-18-yl]acetic acid (PubChem CID 158525513) has the molecular formula C63H74F2N14O13 and a molecular weight of 1273.37 g/mol. Its IUPAC name is 2-[(3S,6S,12S,15S,18S,21S,24S,27S)-3-(2-amino-2-oxoethyl)-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-2,5,11,14,17,20,23,26,29-nonaoxo-1,4,10,13,16,19,22,25,28-nonazatricyclo[30.2.2.06,10]hexatriacontan-18-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,6S,12S,15S,18S,21S,24S,27S)-3-(2-amino-2-oxoethyl)-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-2,5,11,14,17,20,23,26,29-nonaoxo-1,4,10,13,16,19,22,25,28-nonazatricyclo[30.2.2.06,10]hexatriacontan-18-yl]acetic acid
PubChem CID158525513
Molecular FormulaC63H74F2N14O13
Molecular Weight1273.37 g/mol
Exact Mass1272.55
IUPAC Name2-[(3S,6S,12S,15S,18S,21S,24S,27S)-3-(2-amino-2-oxoethyl)-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-2,5,11,14,17,20,23,26,29-nonaoxo-1,4,10,13,16,19,22,25,28-nonazatricyclo[30.2.2.06,10]hexatriacontan-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)CCC3CCN(CC3)C(=O)[C@H](CC(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C63H74F2N14O13/c1-33-55(84)72-46(22-36-29-68-44-12-8-38(64)24-42(36)44)56(85)73-47(23-37-30-69-45-13-9-39(65)25-43(37)45)57(86)75-49(28-54(82)83)59(88)74-48(26-40-31-67-32-70-40)58(87)76-50(21-35-5-10-41(92-3)11-6-35)61(90)79-18-4-17-63(79,2)62(91)77-51(27-52(66)80)60(89)78-19-15-34(16-20-78)7-14-53(81)71-33/h5-6,8-13,24-25,29-34,46-51,68-69H,4,7,14-23,26-28H2,1-3H3,(H2,66,80)(H,67,70)(H,71,81)(H,72,84)(H,73,85)(H,74,88)(H,75,86)(H,76,87)(H,77,91)(H,82,83)/t33-,46-,47-,48-,49-,50-,51-,63-/m0/s1
InChIKeyHMSVYVLLKIGLFT-BLURJHNKSA-N
XLogP1.11
TPSA394.20 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001273.37
LogP ≤ 51.11
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[(3S,6S,12S,15S,18S,21S,24S,27S)-3-(2-amino-2-oxoethyl)-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-2,5,11,14,17,20,23,26,29-nonaoxo-1,4,10,13,16,19,22,25,28-nonazatricyclo[30.2.2.06,10]hexatriacontan-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,27S)-3-(2-amino-2-oxoethyl)-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-2,5,11,14,17,20,23,26,29-nonaoxo-1,4,10,13,16,19,22,25,28-nonazatricyclo[30.2.2.06,10]hexatriacontan-18-yl]acetic acid?
The IUPAC name of 2-[(3S,6S,12S,15S,18S,21S,24S,27S)-3-(2-amino-2-oxoethyl)-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-2,5,11,14,17,20,23,26,29-nonaoxo-1,4,10,13,16,19,22,25,28-nonazatricyclo[30.2.2.06,10]hexatriacontan-18-yl]acetic acid (CID 158525513) is 2-[(3S,6S,12S,15S,18S,21S,24S,27S)-3-(2-amino-2-oxoethyl)-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-2,5,11,14,17,20,23,26,29-nonaoxo-1,4,10,13,16,19,22,25,28-nonazatricyclo[30.2.2.06,10]hexatriacontan-18-yl]acetic acid.
What is the SMILES notation for 2-[(3S,6S,12S,15S,18S,21S,24S,27S)-3-(2-amino-2-oxoethyl)-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-2,5,11,14,17,20,23,26,29-nonaoxo-1,4,10,13,16,19,22,25,28-nonazatricyclo[30.2.2.06,10]hexatriacontan-18-yl]acetic acid?
The canonical SMILES for 2-[(3S,6S,12S,15S,18S,21S,24S,27S)-3-(2-amino-2-oxoethyl)-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-2,5,11,14,17,20,23,26,29-nonaoxo-1,4,10,13,16,19,22,25,28-nonazatricyclo[30.2.2.06,10]hexatriacontan-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)CCC3CCN(CC3)C(=O)[C@H](CC(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.
What is the InChIKey of 2-[(3S,6S,12S,15S,18S,21S,24S,27S)-3-(2-amino-2-oxoethyl)-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-2,5,11,14,17,20,23,26,29-nonaoxo-1,4,10,13,16,19,22,25,28-nonazatricyclo[30.2.2.06,10]hexatriacontan-18-yl]acetic acid?
The InChIKey is HMSVYVLLKIGLFT-BLURJHNKSA-N. The full InChI is InChI=1S/C63H74F2N14O13/c1-33-55(84)72-46(22-36-29-68-44-12-8-38(64)24-42(36)44)56(85)73-47(23-37-30-69-45-13-9-39(65)25-43(37)45)57(86)75-49(28-54(82)83)59(88)74-48(26-40-31-67-32-70-40)58(87)76-50(21-35-5-10-41(92-3)11-6-35)61(90)79-18-4-17-63(79,2)62(91)77-51(27-52(66)80)60(89)78-19-15-34(16-20-78)7-14-53(81)71-33/h5-6,8-13,24-25,29-34,46-51,68-69H,4,7,14-23,26-28H2,1-3H3,(H2,66,80)(H,67,70)(H,71,81)(H,72,84)(H,73,85)(H,74,88)(H,75,86)(H,76,87)(H,77,91)(H,82,83)/t33-,46-,47-,48-,49-,50-,51-,63-/m0/s1.
What are the key properties of 2-[(3S,6S,12S,15S,18S,21S,24S,27S)-3-(2-amino-2-oxoethyl)-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-2,5,11,14,17,20,23,26,29-nonaoxo-1,4,10,13,16,19,22,25,28-nonazatricyclo[30.2.2.06,10]hexatriacontan-18-yl]acetic acid?
2-[(3S,6S,12S,15S,18S,21S,24S,27S)-3-(2-amino-2-oxoethyl)-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-2,5,11,14,17,20,23,26,29-nonaoxo-1,4,10,13,16,19,22,25,28-nonazatricyclo[30.2.2.06,10]hexatriacontan-18-yl]acetic acid has a molecular weight of 1273.37 g/mol, XLogP of 1.11, 13 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6S,12S,15S,18S,21S,24S,27S)-3-(2-amino-2-oxoethyl)-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-2,5,11,14,17,20,23,26,29-nonaoxo-1,4,10,13,16,19,22,25,28-nonazatricyclo[30.2.2.06,10]hexatriacontan-18-yl]acetic acid is sourced from PubChem (CID 158525513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).