2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[2-[[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[5-[(3-aminophenyl)methyl]thiophen-2-yl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid

C79H101F2N13O27P2S — CID 171745102

About 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[2-[[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[5-[(3-aminophenyl)methyl]thiophen-2-yl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid

2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[2-[[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[5-[(3-aminophenyl)methyl]thiophen-2-yl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid (PubChem CID 171745102) has the molecular formula C79H101F2N13O27P2S and a molecular weight of 1796.75 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[2-[[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[5-[(3-aminophenyl)methyl]thiophen-2-yl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[2-[[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[5-[(3-aminophenyl)methyl]thiophen-2-yl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid
• PubChem CID: 171745102
• Molecular Formula: C79H101F2N13O27P2S
• Molecular Weight: 1796.75 g/mol
• Exact Mass: 1795.61
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[2-[[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[5-[(3-aminophenyl)methyl]thiophen-2-yl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid
• SMILES: CN(CC(=O)O)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)c1cc(N2C(=O)C=CC2=O)ccc1CCC(=O)NCCOP(=O)(O)OP(=O)(O)OCC(=O)[C@@]12O[C@H](c3ccc(Cc4cccc(N)c4)s3)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
• InChI: InChI=1S/C79H101F2N13O27P2S/c1-76-25-24-50(95)31-55(76)56(80)32-54-53-33-60-79(77(53,2)34-58(96)78(54,76)81,120-75(119-60)57-20-19-51(124-57)29-46-14-13-15-48(82)28-46)59(97)45-118-123(115,116)121-122(113,114)117-27-26-83-61(98)21-17-47-16-18-49(94-62(99)22-23-63(94)100)30-52(47)74(112)93(12)43-72(109)91(10)41-70(107)89(8)39-68(105)87(6)37-66(103)85(4)35-64(101)84(3)36-65(102)86(5)38-67(104)88(7)40-69(106)90(9)42-71(108)92(11)44-73(110)111/h13-16,18-20,22-25,28,30-31,53-54,56,58,60,75,96H,17,21,26-27,29,32-45,82H2,1-12H3,(H,83,98)(H,110,111)(H,113,114)(H,115,116)/t53-,54-,56-,58-,60+,75+,76-,77-,78-,79+/m0/s1
• InChIKey: DTWLFQQVRMCPLN-BOQMNSFRSA-N
• XLogP: 0.28
• TPSA: 508.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 38
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1796.75
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[2-[[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[5-[(3-aminophenyl)methyl]thiophen-2-yl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[2-[[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[5-[(3-aminophenyl)methyl]thiophen-2-yl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid (CID 171745102) is 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[2-[[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[5-[(3-aminophenyl)methyl]thiophen-2-yl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[2-[[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[5-[(3-aminophenyl)methyl]thiophen-2-yl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[2-[[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[5-[(3-aminophenyl)methyl]thiophen-2-yl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)c1cc(N2C(=O)C=CC2=O)ccc1CCC(=O)NCCOP(=O)(O)OP(=O)(O)OCC(=O)[C@@]12O[C@H](c3ccc(Cc4cccc(N)c4)s3)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[2-[[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[5-[(3-aminophenyl)methyl]thiophen-2-yl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid?

The InChIKey is DTWLFQQVRMCPLN-BOQMNSFRSA-N. The full InChI is InChI=1S/C79H101F2N13O27P2S/c1-76-25-24-50(95)31-55(76)56(80)32-54-53-33-60-79(77(53,2)34-58(96)78(54,76)81,120-75(119-60)57-20-19-51(124-57)29-46-14-13-15-48(82)28-46)59(97)45-118-123(115,116)121-122(113,114)117-27-26-83-61(98)21-17-47-16-18-49(94-62(99)22-23-63(94)100)30-52(47)74(112)93(12)43-72(109)91(10)41-70(107)89(8)39-68(105)87(6)37-66(103)85(4)35-64(101)84(3)36-65(102)86(5)38-67(104)88(7)40-69(106)90(9)42-71(108)92(11)44-73(110)111/h13-16,18-20,22-25,28,30-31,53-54,56,58,60,75,96H,17,21,26-27,29,32-45,82H2,1-12H3,(H,83,98)(H,110,111)(H,113,114)(H,115,116)/t53-,54-,56-,58-,60+,75+,76-,77-,78-,79+/m0/s1.

What are the key properties of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[2-[[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[5-[(3-aminophenyl)methyl]thiophen-2-yl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid?

2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[2-[[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[5-[(3-aminophenyl)methyl]thiophen-2-yl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid has a molecular weight of 1796.75 g/mol, XLogP of 0.28, 38 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[2-[[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[5-[(3-aminophenyl)methyl]thiophen-2-yl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid is sourced from PubChem (CID 171745102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).