[(1S,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[(Z)-1-[4-[[(5S)-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-6-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamoyl]phenyl]-2-cyanoethenyl]sulfanylpropanoyl-methylamino]propanoate

C115H142Cl2N18O24S — CID 177114616

About [(1S,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[(Z)-1-[4-[[(5S)-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-6-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamoyl]phenyl]-2-cyanoethenyl]sulfanylpropanoyl-methylamino]propanoate

[(1S,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[(Z)-1-[4-[[(5S)-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-6-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamoyl]phenyl]-2-cyanoethenyl]sulfanylpropanoyl-methylamino]propanoate (PubChem CID 177114616) has the molecular formula C115H142Cl2N18O24S and a molecular weight of 2263.48 g/mol. Its IUPAC name is [(1S,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[(Z)-1-[4-[[(5S)-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-6-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamoyl]phenyl]-2-cyanoethenyl]sulfanylpropanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[(Z)-1-[4-[[(5S)-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-6-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamoyl]phenyl]-2-cyanoethenyl]sulfanylpropanoyl-methylamino]propanoate
• PubChem CID: 177114616
• Molecular Formula: C115H142Cl2N18O24S
• Molecular Weight: 2263.48 g/mol
• Exact Mass: 2260.95
• IUPAC Name: [(1S,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[(Z)-1-[4-[[(5S)-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-6-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamoyl]phenyl]-2-cyanoethenyl]sulfanylpropanoyl-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS/C(=C\C#N)c1ccc(C(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc3ccncc3)NC(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@H](C)C(N)=O)cc1)[C@]1(C)C[C@H]1C(C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C115H142Cl2N18O24S/c1-64(2)50-83(126-107(148)87(59-97(119)139)129-109(150)91(56-71-29-38-80(138)39-30-71)134(11)110(151)88(63-136)130-106(147)86(54-72-41-46-121-47-42-72)128-105(146)85(53-70-27-36-79(116)37-28-70)127-104(145)84(124-69(7)137)55-73-26-31-75-21-14-15-22-78(75)52-73)103(144)125-82(111(152)135-48-19-24-89(135)108(149)123-67(5)101(120)142)23-16-17-45-122-102(143)77-34-32-76(33-35-77)94(40-44-118)160-49-43-98(140)132(9)68(6)112(153)159-96-60-99(141)133(10)90-57-74(58-92(156-12)100(90)117)51-65(3)20-18-25-95(157-13)115(155)62-93(158-113(154)131-115)66(4)81-61-114(81,96)8/h14-15,18,20-22,25-42,46-47,52,57-58,64,66-68,81-89,91,93,95-96,136,138,155H,16-17,19,23-24,43,45,48-51,53-56,59-63H2,1-13H3,(H2,119,139)(H2,120,142)(H,122,143)(H,123,149)(H,124,137)(H,125,144)(H,126,148)(H,127,145)(H,128,146)(H,129,150)(H,130,147)(H,131,154)/b25-18+,65-20+,94-40-/t66?,67-,68+,81+,82+,83+,84-,85-,86-,87-,88+,89+,91+,93+,95-,96+,114-,115+/m1/s1
• InChIKey: JWSOFEHYDQRWNC-IZZCFSDDSA-N
• XLogP: 6.98
• TPSA: 609.78 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 27
• Rotatable Bonds: 48
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2263.48
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[(Z)-1-[4-[[(5S)-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-6-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamoyl]phenyl]-2-cyanoethenyl]sulfanylpropanoyl-methylamino]propanoate?

The IUPAC name of [(1S,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[(Z)-1-[4-[[(5S)-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-6-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamoyl]phenyl]-2-cyanoethenyl]sulfanylpropanoyl-methylamino]propanoate (CID 177114616) is [(1S,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[(Z)-1-[4-[[(5S)-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-6-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamoyl]phenyl]-2-cyanoethenyl]sulfanylpropanoyl-methylamino]propanoate.

What is the SMILES notation for [(1S,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[(Z)-1-[4-[[(5S)-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-6-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamoyl]phenyl]-2-cyanoethenyl]sulfanylpropanoyl-methylamino]propanoate?

The canonical SMILES for [(1S,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[(Z)-1-[4-[[(5S)-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-6-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamoyl]phenyl]-2-cyanoethenyl]sulfanylpropanoyl-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS/C(=C\C#N)c1ccc(C(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc3ccncc3)NC(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@H](C)C(N)=O)cc1)[C@]1(C)C[C@H]1C(C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(1S,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[(Z)-1-[4-[[(5S)-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-6-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamoyl]phenyl]-2-cyanoethenyl]sulfanylpropanoyl-methylamino]propanoate?

The InChIKey is JWSOFEHYDQRWNC-IZZCFSDDSA-N. The full InChI is InChI=1S/C115H142Cl2N18O24S/c1-64(2)50-83(126-107(148)87(59-97(119)139)129-109(150)91(56-71-29-38-80(138)39-30-71)134(11)110(151)88(63-136)130-106(147)86(54-72-41-46-121-47-42-72)128-105(146)85(53-70-27-36-79(116)37-28-70)127-104(145)84(124-69(7)137)55-73-26-31-75-21-14-15-22-78(75)52-73)103(144)125-82(111(152)135-48-19-24-89(135)108(149)123-67(5)101(120)142)23-16-17-45-122-102(143)77-34-32-76(33-35-77)94(40-44-118)160-49-43-98(140)132(9)68(6)112(153)159-96-60-99(141)133(10)90-57-74(58-92(156-12)100(90)117)51-65(3)20-18-25-95(157-13)115(155)62-93(158-113(154)131-115)66(4)81-61-114(81,96)8/h14-15,18,20-22,25-42,46-47,52,57-58,64,66-68,81-89,91,93,95-96,136,138,155H,16-17,19,23-24,43,45,48-51,53-56,59-63H2,1-13H3,(H2,119,139)(H2,120,142)(H,122,143)(H,123,149)(H,124,137)(H,125,144)(H,126,148)(H,127,145)(H,128,146)(H,129,150)(H,130,147)(H,131,154)/b25-18+,65-20+,94-40-/t66?,67-,68+,81+,82+,83+,84-,85-,86-,87-,88+,89+,91+,93+,95-,96+,114-,115+/m1/s1.

What are the key properties of [(1S,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[(Z)-1-[4-[[(5S)-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-6-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamoyl]phenyl]-2-cyanoethenyl]sulfanylpropanoyl-methylamino]propanoate?

[(1S,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[(Z)-1-[4-[[(5S)-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-6-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamoyl]phenyl]-2-cyanoethenyl]sulfanylpropanoyl-methylamino]propanoate has a molecular weight of 2263.48 g/mol, XLogP of 6.98, 48 rotatable bonds, 15 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[(Z)-1-[4-[[(5S)-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-6-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamoyl]phenyl]-2-cyanoethenyl]sulfanylpropanoyl-methylamino]propanoate is sourced from PubChem (CID 177114616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).