(9S,12S,15S,21S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-12,15-bis[(5-fluoro-1H-indol-3-yl)methyl]-21-methyl-7,11,14,17,20,23-hexaoxo-6,10,13,16,19,22-hexazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene-9-carboxamide

C66H76F2N14O11 — CID 166611888

About (9S,12S,15S,21S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-12,15-bis[(5-fluoro-1H-indol-3-yl)methyl]-21-methyl-7,11,14,17,20,23-hexaoxo-6,10,13,16,19,22-hexazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene-9-carboxamide

(9S,12S,15S,21S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-12,15-bis[(5-fluoro-1H-indol-3-yl)methyl]-21-methyl-7,11,14,17,20,23-hexaoxo-6,10,13,16,19,22-hexazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene-9-carboxamide (PubChem CID 166611888) has the molecular formula C66H76F2N14O11 and a molecular weight of 1279.42 g/mol. Its IUPAC name is (9S,12S,15S,21S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-12,15-bis[(5-fluoro-1H-indol-3-yl)methyl]-21-methyl-7,11,14,17,20,23-hexaoxo-6,10,13,16,19,22-hexazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene-9-carboxamide.

Molecular Properties

• Compound Name: (9S,12S,15S,21S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-12,15-bis[(5-fluoro-1H-indol-3-yl)methyl]-21-methyl-7,11,14,17,20,23-hexaoxo-6,10,13,16,19,22-hexazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene-9-carboxamide
• PubChem CID: 166611888
• Molecular Formula: C66H76F2N14O11
• Molecular Weight: 1279.42 g/mol
• Exact Mass: 1278.58
• IUPAC Name: (9S,12S,15S,21S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-12,15-bis[(5-fluoro-1H-indol-3-yl)methyl]-21-methyl-7,11,14,17,20,23-hexaoxo-6,10,13,16,19,22-hexazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene-9-carboxamide
• SMILES: C[C@@H]1NC(=O)CCCCc2ccc(cc2)CCCCNC(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC1=O
• InChI: InChI=1S/C66H76F2N14O11/c1-37-61(88)74-35-59(86)77-51(26-41-32-72-49-21-17-43(67)28-47(41)49)62(89)78-52(27-42-33-73-50-22-18-44(68)29-48(42)50)63(90)80-54(31-58(85)71-23-5-4-8-39-13-11-38(12-14-39)7-2-3-10-57(84)76-37)65(92)79-53(30-45-34-70-36-75-45)64(91)81-55(25-40-15-19-46(83)20-16-40)66(93)82-24-6-9-56(82)60(69)87/h11-22,28-29,32-34,36-37,51-56,72-73,83H,2-10,23-27,30-31,35H2,1H3,(H2,69,87)(H,70,75)(H,71,85)(H,74,88)(H,76,84)(H,77,86)(H,78,89)(H,79,92)(H,80,90)(H,81,91)/t37-,51-,52-,53-,54-,55-,56-/m0/s1
• InChIKey: NXAWESRPHOWAJS-FMNADNJISA-N
• XLogP: 2.40
• TPSA: 376.69 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1279.42
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9S,12S,15S,21S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-12,15-bis[(5-fluoro-1H-indol-3-yl)methyl]-21-methyl-7,11,14,17,20,23-hexaoxo-6,10,13,16,19,22-hexazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene-9-carboxamide?

The IUPAC name of (9S,12S,15S,21S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-12,15-bis[(5-fluoro-1H-indol-3-yl)methyl]-21-methyl-7,11,14,17,20,23-hexaoxo-6,10,13,16,19,22-hexazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene-9-carboxamide (CID 166611888) is (9S,12S,15S,21S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-12,15-bis[(5-fluoro-1H-indol-3-yl)methyl]-21-methyl-7,11,14,17,20,23-hexaoxo-6,10,13,16,19,22-hexazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene-9-carboxamide.

What is the SMILES notation for (9S,12S,15S,21S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-12,15-bis[(5-fluoro-1H-indol-3-yl)methyl]-21-methyl-7,11,14,17,20,23-hexaoxo-6,10,13,16,19,22-hexazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene-9-carboxamide?

The canonical SMILES for (9S,12S,15S,21S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-12,15-bis[(5-fluoro-1H-indol-3-yl)methyl]-21-methyl-7,11,14,17,20,23-hexaoxo-6,10,13,16,19,22-hexazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene-9-carboxamide is C[C@@H]1NC(=O)CCCCc2ccc(cc2)CCCCNC(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC1=O.

What is the InChIKey of (9S,12S,15S,21S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-12,15-bis[(5-fluoro-1H-indol-3-yl)methyl]-21-methyl-7,11,14,17,20,23-hexaoxo-6,10,13,16,19,22-hexazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene-9-carboxamide?

The InChIKey is NXAWESRPHOWAJS-FMNADNJISA-N. The full InChI is InChI=1S/C66H76F2N14O11/c1-37-61(88)74-35-59(86)77-51(26-41-32-72-49-21-17-43(67)28-47(41)49)62(89)78-52(27-42-33-73-50-22-18-44(68)29-48(42)50)63(90)80-54(31-58(85)71-23-5-4-8-39-13-11-38(12-14-39)7-2-3-10-57(84)76-37)65(92)79-53(30-45-34-70-36-75-45)64(91)81-55(25-40-15-19-46(83)20-16-40)66(93)82-24-6-9-56(82)60(69)87/h11-22,28-29,32-34,36-37,51-56,72-73,83H,2-10,23-27,30-31,35H2,1H3,(H2,69,87)(H,70,75)(H,71,85)(H,74,88)(H,76,84)(H,77,86)(H,78,89)(H,79,92)(H,80,90)(H,81,91)/t37-,51-,52-,53-,54-,55-,56-/m0/s1.

What are the key properties of (9S,12S,15S,21S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-12,15-bis[(5-fluoro-1H-indol-3-yl)methyl]-21-methyl-7,11,14,17,20,23-hexaoxo-6,10,13,16,19,22-hexazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene-9-carboxamide?

(9S,12S,15S,21S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-12,15-bis[(5-fluoro-1H-indol-3-yl)methyl]-21-methyl-7,11,14,17,20,23-hexaoxo-6,10,13,16,19,22-hexazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene-9-carboxamide has a molecular weight of 1279.42 g/mol, XLogP of 2.40, 14 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,12S,15S,21S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-12,15-bis[(5-fluoro-1H-indol-3-yl)methyl]-21-methyl-7,11,14,17,20,23-hexaoxo-6,10,13,16,19,22-hexazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene-9-carboxamide is sourced from PubChem (CID 166611888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).