2-[(9R,12S,15S,18S,21S,24S,27S,33S,36S)-9-acetamido-36-carbamoyl-15,18-bis[(5-fluoro-1H-indol-3-yl)methyl]-24-(1H-imidazol-5-ylmethyl)-27-[(4-methoxyphenyl)methyl]-12,33-dimethyl-10,13,16,19,22,25,28,34-octaoxo-2,3,4,11,14,17,20,23,26,29,35-undecazatetracyclo[36.2.2.12,5.029,33]tritetraconta-1(41),3,5(43),38(42),39-pentaen-21-yl]acetic acid

C69H77F2N17O13 — CID 166611946

About 2-[(9R,12S,15S,18S,21S,24S,27S,33S,36S)-9-acetamido-36-carbamoyl-15,18-bis[(5-fluoro-1H-indol-3-yl)methyl]-24-(1H-imidazol-5-ylmethyl)-27-[(4-methoxyphenyl)methyl]-12,33-dimethyl-10,13,16,19,22,25,28,34-octaoxo-2,3,4,11,14,17,20,23,26,29,35-undecazatetracyclo[36.2.2.12,5.029,33]tritetraconta-1(41),3,5(43),38(42),39-pentaen-21-yl]acetic acid

2-[(9R,12S,15S,18S,21S,24S,27S,33S,36S)-9-acetamido-36-carbamoyl-15,18-bis[(5-fluoro-1H-indol-3-yl)methyl]-24-(1H-imidazol-5-ylmethyl)-27-[(4-methoxyphenyl)methyl]-12,33-dimethyl-10,13,16,19,22,25,28,34-octaoxo-2,3,4,11,14,17,20,23,26,29,35-undecazatetracyclo[36.2.2.12,5.029,33]tritetraconta-1(41),3,5(43),38(42),39-pentaen-21-yl]acetic acid (PubChem CID 166611946) has the molecular formula C69H77F2N17O13 and a molecular weight of 1390.48 g/mol. Its IUPAC name is 2-[(9R,12S,15S,18S,21S,24S,27S,33S,36S)-9-acetamido-36-carbamoyl-15,18-bis[(5-fluoro-1H-indol-3-yl)methyl]-24-(1H-imidazol-5-ylmethyl)-27-[(4-methoxyphenyl)methyl]-12,33-dimethyl-10,13,16,19,22,25,28,34-octaoxo-2,3,4,11,14,17,20,23,26,29,35-undecazatetracyclo[36.2.2.12,5.029,33]tritetraconta-1(41),3,5(43),38(42),39-pentaen-21-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(9R,12S,15S,18S,21S,24S,27S,33S,36S)-9-acetamido-36-carbamoyl-15,18-bis[(5-fluoro-1H-indol-3-yl)methyl]-24-(1H-imidazol-5-ylmethyl)-27-[(4-methoxyphenyl)methyl]-12,33-dimethyl-10,13,16,19,22,25,28,34-octaoxo-2,3,4,11,14,17,20,23,26,29,35-undecazatetracyclo[36.2.2.12,5.029,33]tritetraconta-1(41),3,5(43),38(42),39-pentaen-21-yl]acetic acid
• PubChem CID: 166611946
• Molecular Formula: C69H77F2N17O13
• Molecular Weight: 1390.48 g/mol
• Exact Mass: 1389.59
• IUPAC Name: 2-[(9R,12S,15S,18S,21S,24S,27S,33S,36S)-9-acetamido-36-carbamoyl-15,18-bis[(5-fluoro-1H-indol-3-yl)methyl]-24-(1H-imidazol-5-ylmethyl)-27-[(4-methoxyphenyl)methyl]-12,33-dimethyl-10,13,16,19,22,25,28,34-octaoxo-2,3,4,11,14,17,20,23,26,29,35-undecazatetracyclo[36.2.2.12,5.029,33]tritetraconta-1(41),3,5(43),38(42),39-pentaen-21-yl]acetic acid
• SMILES: 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](NC(C)=O)CCCc3cn(nn3)-c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
• InChI: InChI=1S/C69H77F2N17O13/c1-36-61(93)79-54(25-40-31-74-50-19-13-42(70)27-48(40)50)63(95)80-55(26-41-32-75-51-20-14-43(71)28-49(41)51)64(96)82-57(30-59(90)91)66(98)81-56(29-45-33-73-35-76-45)65(97)83-58(24-39-11-17-47(101-4)18-12-39)67(99)87-22-6-21-69(87,3)68(100)84-53(60(72)92)23-38-9-15-46(16-10-38)88-34-44(85-86-88)7-5-8-52(62(94)77-36)78-37(2)89/h9-20,27-28,31-36,52-58,74-75H,5-8,21-26,29-30H2,1-4H3,(H2,72,92)(H,73,76)(H,77,94)(H,78,89)(H,79,93)(H,80,95)(H,81,98)(H,82,96)(H,83,97)(H,84,100)(H,90,91)/t36-,52+,53-,54-,55-,56-,57-,58-,69-/m0/s1
• InChIKey: XKQPFAPYJWYYHC-PHHOTHTRSA-N
• XLogP: 1.35
• TPSA: 433.70 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1390.48
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	13
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-[(9R,12S,15S,18S,21S,24S,27S,33S,36S)-9-acetamido-36-carbamoyl-15,18-bis[(5-fluoro-1H-indol-3-yl)methyl]-24-(1H-imidazol-5-ylmethyl)-27-[(4-methoxyphenyl)methyl]-12,33-dimethyl-10,13,16,19,22,25,28,34-octaoxo-2,3,4,11,14,17,20,23,26,29,35-undecazatetracyclo[36.2.2.12,5.029,33]tritetraconta-1(41),3,5(43),38(42),39-pentaen-21-yl]acetic acid?

The IUPAC name of 2-[(9R,12S,15S,18S,21S,24S,27S,33S,36S)-9-acetamido-36-carbamoyl-15,18-bis[(5-fluoro-1H-indol-3-yl)methyl]-24-(1H-imidazol-5-ylmethyl)-27-[(4-methoxyphenyl)methyl]-12,33-dimethyl-10,13,16,19,22,25,28,34-octaoxo-2,3,4,11,14,17,20,23,26,29,35-undecazatetracyclo[36.2.2.12,5.029,33]tritetraconta-1(41),3,5(43),38(42),39-pentaen-21-yl]acetic acid (CID 166611946) is 2-[(9R,12S,15S,18S,21S,24S,27S,33S,36S)-9-acetamido-36-carbamoyl-15,18-bis[(5-fluoro-1H-indol-3-yl)methyl]-24-(1H-imidazol-5-ylmethyl)-27-[(4-methoxyphenyl)methyl]-12,33-dimethyl-10,13,16,19,22,25,28,34-octaoxo-2,3,4,11,14,17,20,23,26,29,35-undecazatetracyclo[36.2.2.12,5.029,33]tritetraconta-1(41),3,5(43),38(42),39-pentaen-21-yl]acetic acid.

What is the SMILES notation for 2-[(9R,12S,15S,18S,21S,24S,27S,33S,36S)-9-acetamido-36-carbamoyl-15,18-bis[(5-fluoro-1H-indol-3-yl)methyl]-24-(1H-imidazol-5-ylmethyl)-27-[(4-methoxyphenyl)methyl]-12,33-dimethyl-10,13,16,19,22,25,28,34-octaoxo-2,3,4,11,14,17,20,23,26,29,35-undecazatetracyclo[36.2.2.12,5.029,33]tritetraconta-1(41),3,5(43),38(42),39-pentaen-21-yl]acetic acid?

The canonical SMILES for 2-[(9R,12S,15S,18S,21S,24S,27S,33S,36S)-9-acetamido-36-carbamoyl-15,18-bis[(5-fluoro-1H-indol-3-yl)methyl]-24-(1H-imidazol-5-ylmethyl)-27-[(4-methoxyphenyl)methyl]-12,33-dimethyl-10,13,16,19,22,25,28,34-octaoxo-2,3,4,11,14,17,20,23,26,29,35-undecazatetracyclo[36.2.2.12,5.029,33]tritetraconta-1(41),3,5(43),38(42),39-pentaen-21-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](NC(C)=O)CCCc3cn(nn3)-c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.

What is the InChIKey of 2-[(9R,12S,15S,18S,21S,24S,27S,33S,36S)-9-acetamido-36-carbamoyl-15,18-bis[(5-fluoro-1H-indol-3-yl)methyl]-24-(1H-imidazol-5-ylmethyl)-27-[(4-methoxyphenyl)methyl]-12,33-dimethyl-10,13,16,19,22,25,28,34-octaoxo-2,3,4,11,14,17,20,23,26,29,35-undecazatetracyclo[36.2.2.12,5.029,33]tritetraconta-1(41),3,5(43),38(42),39-pentaen-21-yl]acetic acid?

The InChIKey is XKQPFAPYJWYYHC-PHHOTHTRSA-N. The full InChI is InChI=1S/C69H77F2N17O13/c1-36-61(93)79-54(25-40-31-74-50-19-13-42(70)27-48(40)50)63(95)80-55(26-41-32-75-51-20-14-43(71)28-49(41)51)64(96)82-57(30-59(90)91)66(98)81-56(29-45-33-73-35-76-45)65(97)83-58(24-39-11-17-47(101-4)18-12-39)67(99)87-22-6-21-69(87,3)68(100)84-53(60(72)92)23-38-9-15-46(16-10-38)88-34-44(85-86-88)7-5-8-52(62(94)77-36)78-37(2)89/h9-20,27-28,31-36,52-58,74-75H,5-8,21-26,29-30H2,1-4H3,(H2,72,92)(H,73,76)(H,77,94)(H,78,89)(H,79,93)(H,80,95)(H,81,98)(H,82,96)(H,83,97)(H,84,100)(H,90,91)/t36-,52+,53-,54-,55-,56-,57-,58-,69-/m0/s1.

What are the key properties of 2-[(9R,12S,15S,18S,21S,24S,27S,33S,36S)-9-acetamido-36-carbamoyl-15,18-bis[(5-fluoro-1H-indol-3-yl)methyl]-24-(1H-imidazol-5-ylmethyl)-27-[(4-methoxyphenyl)methyl]-12,33-dimethyl-10,13,16,19,22,25,28,34-octaoxo-2,3,4,11,14,17,20,23,26,29,35-undecazatetracyclo[36.2.2.12,5.029,33]tritetraconta-1(41),3,5(43),38(42),39-pentaen-21-yl]acetic acid?

2-[(9R,12S,15S,18S,21S,24S,27S,33S,36S)-9-acetamido-36-carbamoyl-15,18-bis[(5-fluoro-1H-indol-3-yl)methyl]-24-(1H-imidazol-5-ylmethyl)-27-[(4-methoxyphenyl)methyl]-12,33-dimethyl-10,13,16,19,22,25,28,34-octaoxo-2,3,4,11,14,17,20,23,26,29,35-undecazatetracyclo[36.2.2.12,5.029,33]tritetraconta-1(41),3,5(43),38(42),39-pentaen-21-yl]acetic acid has a molecular weight of 1390.48 g/mol, XLogP of 1.35, 13 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9R,12S,15S,18S,21S,24S,27S,33S,36S)-9-acetamido-36-carbamoyl-15,18-bis[(5-fluoro-1H-indol-3-yl)methyl]-24-(1H-imidazol-5-ylmethyl)-27-[(4-methoxyphenyl)methyl]-12,33-dimethyl-10,13,16,19,22,25,28,34-octaoxo-2,3,4,11,14,17,20,23,26,29,35-undecazatetracyclo[36.2.2.12,5.029,33]tritetraconta-1(41),3,5(43),38(42),39-pentaen-21-yl]acetic acid is sourced from PubChem (CID 166611946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).