(4S)-5-[2-[2-[2-[[[(2S)-1-[[(3E,5E,7R,8S,12S,13S,15R,16S)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl]oxy]-1-oxopropan-2-yl]-methylamino]-hydroxyphosphoryl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid

C57H84ClN8O17P — CID 144853487

About (4S)-5-[2-[2-[2-[[[(2S)-1-[[(3E,5E,7R,8S,12S,13S,15R,16S)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl]oxy]-1-oxopropan-2-yl]-methylamino]-hydroxyphosphoryl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid

(4S)-5-[2-[2-[2-[[[(2S)-1-[[(3E,5E,7R,8S,12S,13S,15R,16S)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl]oxy]-1-oxopropan-2-yl]-methylamino]-hydroxyphosphoryl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid (PubChem CID 144853487) has the molecular formula C57H84ClN8O17P and a molecular weight of 1219.76 g/mol. Its IUPAC name is (4S)-5-[2-[2-[2-[[[(2S)-1-[[(3E,5E,7R,8S,12S,13S,15R,16S)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl]oxy]-1-oxopropan-2-yl]-methylamino]-hydroxyphosphoryl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[2-[2-[2-[[[(2S)-1-[[(3E,5E,7R,8S,12S,13S,15R,16S)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl]oxy]-1-oxopropan-2-yl]-methylamino]-hydroxyphosphoryl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid
• PubChem CID: 144853487
• Molecular Formula: C57H84ClN8O17P
• Molecular Weight: 1219.76 g/mol
• Exact Mass: 1218.54
• IUPAC Name: (4S)-5-[2-[2-[2-[[[(2S)-1-[[(3E,5E,7R,8S,12S,13S,15R,16S)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl]oxy]-1-oxopropan-2-yl]-methylamino]-hydroxyphosphoryl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid
• SMILES: CNN(C)Cc1cc2ccccc2n1CCC(=O)N[C@@H](CCC(=O)O)C(=O)NCCOCCOCCP(=O)(O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)C[C@@]1(C)O
• InChI: InChI=1S/C57H84ClN8O17P/c1-36-14-13-17-47(79-10)57(75)34-46(82-55(73)62-57)37(2)33-56(4,74)48(32-50(68)64(7)44-29-39(28-36)30-45(78-9)52(44)58)83-54(72)38(3)65(8)84(76,77)27-26-81-25-24-80-23-21-60-53(71)42(18-19-51(69)70)61-49(67)20-22-66-41(35-63(6)59-5)31-40-15-11-12-16-43(40)66/h11-17,29-31,37-38,42,46-48,59,74-75H,18-28,32-35H2,1-10H3,(H,60,71)(H,61,67)(H,62,73)(H,69,70)(H,76,77)/b17-13+,36-14+/t37-,38-,42-,46-,47+,48-,56+,57-/m0/s1
• InChIKey: PCQNVCMWLCFRPL-SXSCPMJESA-N
• XLogP: 4.27
• TPSA: 318.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.76
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[2-[2-[2-[[[(2S)-1-[[(3E,5E,7R,8S,12S,13S,15R,16S)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl]oxy]-1-oxopropan-2-yl]-methylamino]-hydroxyphosphoryl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[2-[2-[2-[[[(2S)-1-[[(3E,5E,7R,8S,12S,13S,15R,16S)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl]oxy]-1-oxopropan-2-yl]-methylamino]-hydroxyphosphoryl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid (CID 144853487) is (4S)-5-[2-[2-[2-[[[(2S)-1-[[(3E,5E,7R,8S,12S,13S,15R,16S)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl]oxy]-1-oxopropan-2-yl]-methylamino]-hydroxyphosphoryl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[2-[2-[2-[[[(2S)-1-[[(3E,5E,7R,8S,12S,13S,15R,16S)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl]oxy]-1-oxopropan-2-yl]-methylamino]-hydroxyphosphoryl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[2-[2-[2-[[[(2S)-1-[[(3E,5E,7R,8S,12S,13S,15R,16S)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl]oxy]-1-oxopropan-2-yl]-methylamino]-hydroxyphosphoryl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid is CNN(C)Cc1cc2ccccc2n1CCC(=O)N[C@@H](CCC(=O)O)C(=O)NCCOCCOCCP(=O)(O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)C[C@@]1(C)O.

What is the InChIKey of (4S)-5-[2-[2-[2-[[[(2S)-1-[[(3E,5E,7R,8S,12S,13S,15R,16S)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl]oxy]-1-oxopropan-2-yl]-methylamino]-hydroxyphosphoryl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid?

The InChIKey is PCQNVCMWLCFRPL-SXSCPMJESA-N. The full InChI is InChI=1S/C57H84ClN8O17P/c1-36-14-13-17-47(79-10)57(75)34-46(82-55(73)62-57)37(2)33-56(4,74)48(32-50(68)64(7)44-29-39(28-36)30-45(78-9)52(44)58)83-54(72)38(3)65(8)84(76,77)27-26-81-25-24-80-23-21-60-53(71)42(18-19-51(69)70)61-49(67)20-22-66-41(35-63(6)59-5)31-40-15-11-12-16-43(40)66/h11-17,29-31,37-38,42,46-48,59,74-75H,18-28,32-35H2,1-10H3,(H,60,71)(H,61,67)(H,62,73)(H,69,70)(H,76,77)/b17-13+,36-14+/t37-,38-,42-,46-,47+,48-,56+,57-/m0/s1.

What are the key properties of (4S)-5-[2-[2-[2-[[[(2S)-1-[[(3E,5E,7R,8S,12S,13S,15R,16S)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl]oxy]-1-oxopropan-2-yl]-methylamino]-hydroxyphosphoryl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid?

(4S)-5-[2-[2-[2-[[[(2S)-1-[[(3E,5E,7R,8S,12S,13S,15R,16S)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl]oxy]-1-oxopropan-2-yl]-methylamino]-hydroxyphosphoryl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid has a molecular weight of 1219.76 g/mol, XLogP of 4.27, 26 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[2-[2-[2-[[[(2S)-1-[[(3E,5E,7R,8S,12S,13S,15R,16S)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl]oxy]-1-oxopropan-2-yl]-methylamino]-hydroxyphosphoryl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 144853487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).