2-[(7R,10R,13S,16S,19S,22R,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-22-(3H-pyrrol-4-ylmethyl)-2,3,4,9,12,15,18,24,27,33-decazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid

C69H75F2N15O13 — CID 157086137

About 2-[(7R,10R,13S,16S,19S,22R,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-22-(3H-pyrrol-4-ylmethyl)-2,3,4,9,12,15,18,24,27,33-decazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid

2-[(7R,10R,13S,16S,19S,22R,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-22-(3H-pyrrol-4-ylmethyl)-2,3,4,9,12,15,18,24,27,33-decazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid (PubChem CID 157086137) has the molecular formula C69H75F2N15O13 and a molecular weight of 1360.45 g/mol. Its IUPAC name is 2-[(7R,10R,13S,16S,19S,22R,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-22-(3H-pyrrol-4-ylmethyl)-2,3,4,9,12,15,18,24,27,33-decazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(7R,10R,13S,16S,19S,22R,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-22-(3H-pyrrol-4-ylmethyl)-2,3,4,9,12,15,18,24,27,33-decazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid
• PubChem CID: 157086137
• Molecular Formula: C69H75F2N15O13
• Molecular Weight: 1360.45 g/mol
• Exact Mass: 1359.56
• IUPAC Name: 2-[(7R,10R,13S,16S,19S,22R,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-22-(3H-pyrrol-4-ylmethyl)-2,3,4,9,12,15,18,24,27,33-decazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid
• SMILES: COc1ccc(C[C@@H]2NC(=O)[C@H](CC3=CN=CC3)CC(=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](NC(C)=O)Cc3cn(nn3)-c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
• InChI: InChI=1S/C69H75F2N15O13/c1-36-62(92)79-55(25-42-33-74-51-16-10-44(70)28-49(42)51)66(96)80-56(26-43-34-75-52-17-11-45(71)29-50(43)52)65(95)78-53(31-60(89)90)59(88)27-41(22-40-18-20-73-32-40)63(93)81-58(24-39-8-14-48(99-4)15-9-39)67(97)85-21-5-19-69(85,3)68(98)82-54(61(72)91)23-38-6-12-47(13-7-38)86-35-46(83-84-86)30-57(64(94)76-36)77-37(2)87/h6-17,20,28-29,32-36,41,53-58,74-75H,5,18-19,21-27,30-31H2,1-4H3,(H2,72,91)(H,76,94)(H,77,87)(H,78,95)(H,79,92)(H,80,96)(H,81,93)(H,82,98)(H,89,90)/t36-,41-,53+,54+,55+,56+,57-,58+,69+/m1/s1
• InChIKey: AECMASASSWXANK-VOLMBJDWSA-N
• XLogP: 2.44
• TPSA: 405.35 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1360.45
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(7R,10R,13S,16S,19S,22R,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-22-(3H-pyrrol-4-ylmethyl)-2,3,4,9,12,15,18,24,27,33-decazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid?

The IUPAC name of 2-[(7R,10R,13S,16S,19S,22R,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-22-(3H-pyrrol-4-ylmethyl)-2,3,4,9,12,15,18,24,27,33-decazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid (CID 157086137) is 2-[(7R,10R,13S,16S,19S,22R,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-22-(3H-pyrrol-4-ylmethyl)-2,3,4,9,12,15,18,24,27,33-decazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid.

What is the SMILES notation for 2-[(7R,10R,13S,16S,19S,22R,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-22-(3H-pyrrol-4-ylmethyl)-2,3,4,9,12,15,18,24,27,33-decazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid?

The canonical SMILES for 2-[(7R,10R,13S,16S,19S,22R,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-22-(3H-pyrrol-4-ylmethyl)-2,3,4,9,12,15,18,24,27,33-decazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid is COc1ccc(C[C@@H]2NC(=O)[C@H](CC3=CN=CC3)CC(=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](NC(C)=O)Cc3cn(nn3)-c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.

What is the InChIKey of 2-[(7R,10R,13S,16S,19S,22R,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-22-(3H-pyrrol-4-ylmethyl)-2,3,4,9,12,15,18,24,27,33-decazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid?

The InChIKey is AECMASASSWXANK-VOLMBJDWSA-N. The full InChI is InChI=1S/C69H75F2N15O13/c1-36-62(92)79-55(25-42-33-74-51-16-10-44(70)28-49(42)51)66(96)80-56(26-43-34-75-52-17-11-45(71)29-50(43)52)65(95)78-53(31-60(89)90)59(88)27-41(22-40-18-20-73-32-40)63(93)81-58(24-39-8-14-48(99-4)15-9-39)67(97)85-21-5-19-69(85,3)68(98)82-54(61(72)91)23-38-6-12-47(13-7-38)86-35-46(83-84-86)30-57(64(94)76-36)77-37(2)87/h6-17,20,28-29,32-36,41,53-58,74-75H,5,18-19,21-27,30-31H2,1-4H3,(H2,72,91)(H,76,94)(H,77,87)(H,78,95)(H,79,92)(H,80,96)(H,81,93)(H,82,98)(H,89,90)/t36-,41-,53+,54+,55+,56+,57-,58+,69+/m1/s1.

What are the key properties of 2-[(7R,10R,13S,16S,19S,22R,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-22-(3H-pyrrol-4-ylmethyl)-2,3,4,9,12,15,18,24,27,33-decazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid?

2-[(7R,10R,13S,16S,19S,22R,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-22-(3H-pyrrol-4-ylmethyl)-2,3,4,9,12,15,18,24,27,33-decazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid has a molecular weight of 1360.45 g/mol, XLogP of 2.44, 13 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7R,10R,13S,16S,19S,22R,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-22-(3H-pyrrol-4-ylmethyl)-2,3,4,9,12,15,18,24,27,33-decazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid is sourced from PubChem (CID 157086137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).