(3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[(2S)-1-[[(1S,3R,4S,6R,7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-3,6,10,17-tetramethyl-9,24-dioxo-5,25-dioxa-10,23-diazapentacyclo[20.3.1.111,15.01,3.04,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-3-[5-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]pentanoylamino]butanoic acid

C66H92ClN17O23S4 — CID 163847245

About (3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[(2S)-1-[[(1S,3R,4S,6R,7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-3,6,10,17-tetramethyl-9,24-dioxo-5,25-dioxa-10,23-diazapentacyclo[20.3.1.111,15.01,3.04,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-3-[5-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]pentanoylamino]butanoic acid

(3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[(2S)-1-[[(1S,3R,4S,6R,7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-3,6,10,17-tetramethyl-9,24-dioxo-5,25-dioxa-10,23-diazapentacyclo[20.3.1.111,15.01,3.04,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-3-[5-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]pentanoylamino]butanoic acid (PubChem CID 163847245) has the molecular formula C66H92ClN17O23S4 and a molecular weight of 1655.28 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[(2S)-1-[[(1S,3R,4S,6R,7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-3,6,10,17-tetramethyl-9,24-dioxo-5,25-dioxa-10,23-diazapentacyclo[20.3.1.111,15.01,3.04,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-3-[5-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]pentanoylamino]butanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[(2S)-1-[[(1S,3R,4S,6R,7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-3,6,10,17-tetramethyl-9,24-dioxo-5,25-dioxa-10,23-diazapentacyclo[20.3.1.111,15.01,3.04,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-3-[5-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]pentanoylamino]butanoic acid
• PubChem CID: 163847245
• Molecular Formula: C66H92ClN17O23S4
• Molecular Weight: 1655.28 g/mol
• Exact Mass: 1653.51
• IUPAC Name: (3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[(2S)-1-[[(1S,3R,4S,6R,7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-3,6,10,17-tetramethyl-9,24-dioxo-5,25-dioxa-10,23-diazapentacyclo[20.3.1.111,15.01,3.04,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-3-[5-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]pentanoylamino]butanoic acid
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCn1cc(CCCC(=O)Nc3nnc(S(N)(=O)=O)s3)nn1)C(=O)O)[C@@]1(C)O[C@H]1[C@@]1(C)C[C@]13C[C@@](O)(NC(=O)O3)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C66H92ClN17O23S4/c1-34-14-11-17-44(104-8)66(100)33-65(107-61(99)77-66)32-63(65,3)58-64(4,106-58)45(29-49(88)83(6)42-25-36(24-34)26-43(103-7)52(42)67)105-57(98)35(2)82(5)48(87)20-23-108-109-31-41(56(96)97)75-55(95)40(28-51(91)92)74-53(93)38(16-13-21-71-59(68)69)73-54(94)39(27-50(89)90)72-46(85)18-9-10-22-84-30-37(78-81-84)15-12-19-47(86)76-60-79-80-62(110-60)111(70,101)102/h11,14,17,25-26,30,35,38-41,44-45,58,100H,9-10,12-13,15-16,18-24,27-29,31-33H2,1-8H3,(H,72,85)(H,73,94)(H,74,93)(H,75,95)(H,77,99)(H,89,90)(H,91,92)(H,96,97)(H4,68,69,71)(H2,70,101,102)(H,76,79,86)/b17-11+,34-14+/t35-,38-,39-,40-,41-,44+,45-,58-,63+,64+,65-,66-/m0/s1
• InChIKey: ORGDZESRBRTKHN-VMEFOTIQSA-N
• XLogP: 0.38
• TPSA: 594.92 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 29
• Rotatable Bonds: 38
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1655.28
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[(2S)-1-[[(1S,3R,4S,6R,7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-3,6,10,17-tetramethyl-9,24-dioxo-5,25-dioxa-10,23-diazapentacyclo[20.3.1.111,15.01,3.04,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-3-[5-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]pentanoylamino]butanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[(2S)-1-[[(1S,3R,4S,6R,7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-3,6,10,17-tetramethyl-9,24-dioxo-5,25-dioxa-10,23-diazapentacyclo[20.3.1.111,15.01,3.04,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-3-[5-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]pentanoylamino]butanoic acid (CID 163847245) is (3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[(2S)-1-[[(1S,3R,4S,6R,7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-3,6,10,17-tetramethyl-9,24-dioxo-5,25-dioxa-10,23-diazapentacyclo[20.3.1.111,15.01,3.04,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-3-[5-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]pentanoylamino]butanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[(2S)-1-[[(1S,3R,4S,6R,7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-3,6,10,17-tetramethyl-9,24-dioxo-5,25-dioxa-10,23-diazapentacyclo[20.3.1.111,15.01,3.04,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-3-[5-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]pentanoylamino]butanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[(2S)-1-[[(1S,3R,4S,6R,7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-3,6,10,17-tetramethyl-9,24-dioxo-5,25-dioxa-10,23-diazapentacyclo[20.3.1.111,15.01,3.04,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-3-[5-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]pentanoylamino]butanoic acid is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCn1cc(CCCC(=O)Nc3nnc(S(N)(=O)=O)s3)nn1)C(=O)O)[C@@]1(C)O[C@H]1[C@@]1(C)C[C@]13C[C@@](O)(NC(=O)O3)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of (3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[(2S)-1-[[(1S,3R,4S,6R,7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-3,6,10,17-tetramethyl-9,24-dioxo-5,25-dioxa-10,23-diazapentacyclo[20.3.1.111,15.01,3.04,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-3-[5-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]pentanoylamino]butanoic acid?

The InChIKey is ORGDZESRBRTKHN-VMEFOTIQSA-N. The full InChI is InChI=1S/C66H92ClN17O23S4/c1-34-14-11-17-44(104-8)66(100)33-65(107-61(99)77-66)32-63(65,3)58-64(4,106-58)45(29-49(88)83(6)42-25-36(24-34)26-43(103-7)52(42)67)105-57(98)35(2)82(5)48(87)20-23-108-109-31-41(56(96)97)75-55(95)40(28-51(91)92)74-53(93)38(16-13-21-71-59(68)69)73-54(94)39(27-50(89)90)72-46(85)18-9-10-22-84-30-37(78-81-84)15-12-19-47(86)76-60-79-80-62(110-60)111(70,101)102/h11,14,17,25-26,30,35,38-41,44-45,58,100H,9-10,12-13,15-16,18-24,27-29,31-33H2,1-8H3,(H,72,85)(H,73,94)(H,74,93)(H,75,95)(H,77,99)(H,89,90)(H,91,92)(H,96,97)(H4,68,69,71)(H2,70,101,102)(H,76,79,86)/b17-11+,34-14+/t35-,38-,39-,40-,41-,44+,45-,58-,63+,64+,65-,66-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[(2S)-1-[[(1S,3R,4S,6R,7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-3,6,10,17-tetramethyl-9,24-dioxo-5,25-dioxa-10,23-diazapentacyclo[20.3.1.111,15.01,3.04,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-3-[5-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]pentanoylamino]butanoic acid?

(3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[(2S)-1-[[(1S,3R,4S,6R,7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-3,6,10,17-tetramethyl-9,24-dioxo-5,25-dioxa-10,23-diazapentacyclo[20.3.1.111,15.01,3.04,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-3-[5-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]pentanoylamino]butanoic acid has a molecular weight of 1655.28 g/mol, XLogP of 0.38, 38 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[(2S)-1-[[(1S,3R,4S,6R,7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-3,6,10,17-tetramethyl-9,24-dioxo-5,25-dioxa-10,23-diazapentacyclo[20.3.1.111,15.01,3.04,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-3-[5-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]pentanoylamino]butanoic acid is sourced from PubChem (CID 163847245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).