2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,34-nonaoxo-4,10,13,16,19,22,25,28,33-nonazatricyclo[33.2.2.06,10]nonatriaconta-1(38),35(39),36-trien-18-yl]acetic acid

C65H72F2N14O13 — CID 149133158

IUPAC2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,34-nonaoxo-4,10,13,16,19,22,25,28,33-nonazatricyclo[33.2.2.06,10]nonatriaconta-1(38),35(39),36-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)CCCNC(=O)c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C65H72F2N14O13/c1-34-57(86)75-49(24-38-30-71-46-17-13-40(66)26-44(38)46)59(88)76-50(25-39-31-72-47-18-14-41(67)27-45(39)47)60(89)78-52(29-55(83)84)62(91)77-51(28-42-32-69-33-73-42)61(90)79-53(23-36-9-15-43(94-3)16-10-36)63(92)81-21-5-19-65(81,2)64(93)80-48(56(68)85)22-35-7-11-37(12-8-35)58(87)70-20-4-6-54(82)74-34/h7-18,26-27,30-34,48-53,71-72H,4-6,19-25,28-29H2,1-3H3,(H2,68,85)(H,69,73)(H,70,87)(H,74,82)(H,75,86)(H,76,88)(H,77,91)(H,78,89)(H,79,90)(H,80,93)(H,83,84)/t34-,48+,49+,50+,51+,52+,53+,65+/m1/s1
InChIKeyRDLMQCZFBUMDDW-QOFSZCJBSA-N
MW1295.37 g/mol
LogP1.45
Rot. Bonds12

About 2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,34-nonaoxo-4,10,13,16,19,22,25,28,33-nonazatricyclo[33.2.2.06,10]nonatriaconta-1(38),35(39),36-trien-18-yl]acetic acid

2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,34-nonaoxo-4,10,13,16,19,22,25,28,33-nonazatricyclo[33.2.2.06,10]nonatriaconta-1(38),35(39),36-trien-18-yl]acetic acid (PubChem CID 149133158) has the molecular formula C65H72F2N14O13 and a molecular weight of 1295.37 g/mol. Its IUPAC name is 2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,34-nonaoxo-4,10,13,16,19,22,25,28,33-nonazatricyclo[33.2.2.06,10]nonatriaconta-1(38),35(39),36-trien-18-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,34-nonaoxo-4,10,13,16,19,22,25,28,33-nonazatricyclo[33.2.2.06,10]nonatriaconta-1(38),35(39),36-trien-18-yl]acetic acid
PubChem CID149133158
Molecular FormulaC65H72F2N14O13
Molecular Weight1295.37 g/mol
Exact Mass1294.54
IUPAC Name2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,34-nonaoxo-4,10,13,16,19,22,25,28,33-nonazatricyclo[33.2.2.06,10]nonatriaconta-1(38),35(39),36-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)CCCNC(=O)c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C65H72F2N14O13/c1-34-57(86)75-49(24-38-30-71-46-17-13-40(66)26-44(38)46)59(88)76-50(25-39-31-72-47-18-14-41(67)27-45(39)47)60(89)78-52(29-55(83)84)62(91)77-51(28-42-32-69-33-73-42)61(90)79-53(23-36-9-15-43(94-3)16-10-36)63(92)81-21-5-19-65(81,2)64(93)80-48(56(68)85)22-35-7-11-37(12-8-35)58(87)70-20-4-6-54(82)74-34/h7-18,26-27,30-34,48-53,71-72H,4-6,19-25,28-29H2,1-3H3,(H2,68,85)(H,69,73)(H,70,87)(H,74,82)(H,75,86)(H,76,88)(H,77,91)(H,78,89)(H,79,90)(H,80,93)(H,83,84)/t34-,48+,49+,50+,51+,52+,53+,65+/m1/s1
InChIKeyRDLMQCZFBUMDDW-QOFSZCJBSA-N
XLogP1.45
TPSA402.99 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001295.37
LogP ≤ 51.45
H-Bond Donors ≤ 513
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,27R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,34-nonaoxo-4,10,13,16,19,22,25,28,33-nonazatricyclo[33.2.2.06,10]nonatriaconta-1(38),35(39),36-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,27R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,34-nonaoxo-4,10,13,16,19,22,25,28,33-nonazatricyclo[33.2.2.06,10]nonatriaconta-1(38),35(39),36-trien-18-yl]acetic acid?
The IUPAC name of 2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,34-nonaoxo-4,10,13,16,19,22,25,28,33-nonazatricyclo[33.2.2.06,10]nonatriaconta-1(38),35(39),36-trien-18-yl]acetic acid (CID 149133158) is 2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,34-nonaoxo-4,10,13,16,19,22,25,28,33-nonazatricyclo[33.2.2.06,10]nonatriaconta-1(38),35(39),36-trien-18-yl]acetic acid.
What is the SMILES notation for 2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,34-nonaoxo-4,10,13,16,19,22,25,28,33-nonazatricyclo[33.2.2.06,10]nonatriaconta-1(38),35(39),36-trien-18-yl]acetic acid?
The canonical SMILES for 2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,34-nonaoxo-4,10,13,16,19,22,25,28,33-nonazatricyclo[33.2.2.06,10]nonatriaconta-1(38),35(39),36-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)CCCNC(=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)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,34-nonaoxo-4,10,13,16,19,22,25,28,33-nonazatricyclo[33.2.2.06,10]nonatriaconta-1(38),35(39),36-trien-18-yl]acetic acid?
The InChIKey is RDLMQCZFBUMDDW-QOFSZCJBSA-N. The full InChI is InChI=1S/C65H72F2N14O13/c1-34-57(86)75-49(24-38-30-71-46-17-13-40(66)26-44(38)46)59(88)76-50(25-39-31-72-47-18-14-41(67)27-45(39)47)60(89)78-52(29-55(83)84)62(91)77-51(28-42-32-69-33-73-42)61(90)79-53(23-36-9-15-43(94-3)16-10-36)63(92)81-21-5-19-65(81,2)64(93)80-48(56(68)85)22-35-7-11-37(12-8-35)58(87)70-20-4-6-54(82)74-34/h7-18,26-27,30-34,48-53,71-72H,4-6,19-25,28-29H2,1-3H3,(H2,68,85)(H,69,73)(H,70,87)(H,74,82)(H,75,86)(H,76,88)(H,77,91)(H,78,89)(H,79,90)(H,80,93)(H,83,84)/t34-,48+,49+,50+,51+,52+,53+,65+/m1/s1.
What are the key properties of 2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,34-nonaoxo-4,10,13,16,19,22,25,28,33-nonazatricyclo[33.2.2.06,10]nonatriaconta-1(38),35(39),36-trien-18-yl]acetic acid?
2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,34-nonaoxo-4,10,13,16,19,22,25,28,33-nonazatricyclo[33.2.2.06,10]nonatriaconta-1(38),35(39),36-trien-18-yl]acetic acid has a molecular weight of 1295.37 g/mol, XLogP of 1.45, 12 rotatable bonds, 13 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,27R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,34-nonaoxo-4,10,13,16,19,22,25,28,33-nonazatricyclo[33.2.2.06,10]nonatriaconta-1(38),35(39),36-trien-18-yl]acetic acid is sourced from PubChem (CID 149133158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).