2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-40-oxa-4,10,13,16,22,25,28,31-octazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid

C72H82F2N14O16 — CID 162278374

About 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-40-oxa-4,10,13,16,22,25,28,31-octazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid

2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-40-oxa-4,10,13,16,22,25,28,31-octazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid (PubChem CID 162278374) has the molecular formula C72H82F2N14O16 and a molecular weight of 1437.53 g/mol. Its IUPAC name is 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-40-oxa-4,10,13,16,22,25,28,31-octazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-40-oxa-4,10,13,16,22,25,28,31-octazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid
• PubChem CID: 162278374
• Molecular Formula: C72H82F2N14O16
• Molecular Weight: 1437.53 g/mol
• Exact Mass: 1436.60
• IUPAC Name: 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-40-oxa-4,10,13,16,22,25,28,31-octazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid
• SMILES: CC(=O)N[C@H]1CCC(=O)CCCOc2ccc(cc2)C[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C72H82F2N14O16/c1-38-65(97)79-36-62(93)83-58(27-44-34-78-54-19-12-46(74)31-52(44)54)68(100)84-56(26-43-33-77-53-18-11-45(73)30-51(43)53)61(92)28-42(29-63(94)95)66(98)85-59(32-47-35-76-37-80-47)69(101)86-60(25-40-7-13-49(91)14-8-40)70(102)88-22-5-21-72(88,3)71(103)87-57(64(75)96)24-41-9-16-50(17-10-41)104-23-4-6-48(90)15-20-55(67(99)81-38)82-39(2)89/h7-14,16-19,30-31,33-35,37-38,42,55-60,77-78,91H,4-6,15,20-29,32,36H2,1-3H3,(H2,75,96)(H,76,80)(H,79,97)(H,81,99)(H,82,89)(H,83,93)(H,84,100)(H,85,98)(H,86,101)(H,87,103)(H,94,95)/t38-,42-,55-,56-,57-,58-,59-,60-,72-/m0/s1
• InChIKey: UHKDLCCOVVDQBS-IQVYUKRISA-N
• XLogP: 1.86
• TPSA: 457.36 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1437.53
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	14
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-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-40-oxa-4,10,13,16,22,25,28,31-octazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid?

The IUPAC name of 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-40-oxa-4,10,13,16,22,25,28,31-octazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid (CID 162278374) is 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-40-oxa-4,10,13,16,22,25,28,31-octazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-40-oxa-4,10,13,16,22,25,28,31-octazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid?

The canonical SMILES for 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-40-oxa-4,10,13,16,22,25,28,31-octazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid is CC(=O)N[C@H]1CCC(=O)CCCOc2ccc(cc2)C[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](C)NC1=O.

What is the InChIKey of 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-40-oxa-4,10,13,16,22,25,28,31-octazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid?

The InChIKey is UHKDLCCOVVDQBS-IQVYUKRISA-N. The full InChI is InChI=1S/C72H82F2N14O16/c1-38-65(97)79-36-62(93)83-58(27-44-34-78-54-19-12-46(74)31-52(44)54)68(100)84-56(26-43-33-77-53-18-11-45(73)30-51(43)53)61(92)28-42(29-63(94)95)66(98)85-59(32-47-35-76-37-80-47)69(101)86-60(25-40-7-13-49(91)14-8-40)70(102)88-22-5-21-72(88,3)71(103)87-57(64(75)96)24-41-9-16-50(17-10-41)104-23-4-6-48(90)15-20-55(67(99)81-38)82-39(2)89/h7-14,16-19,30-31,33-35,37-38,42,55-60,77-78,91H,4-6,15,20-29,32,36H2,1-3H3,(H2,75,96)(H,76,80)(H,79,97)(H,81,99)(H,82,89)(H,83,93)(H,84,100)(H,85,98)(H,86,101)(H,87,103)(H,94,95)/t38-,42-,55-,56-,57-,58-,59-,60-,72-/m0/s1.

What are the key properties of 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-40-oxa-4,10,13,16,22,25,28,31-octazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid?

2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-40-oxa-4,10,13,16,22,25,28,31-octazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid has a molecular weight of 1437.53 g/mol, XLogP of 1.86, 12 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,12S,15S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-40-oxa-4,10,13,16,22,25,28,31-octazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid is sourced from PubChem (CID 162278374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).