(3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16-tetraen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid

C63H92ClN13O22S2 — CID 126554469

About (3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16-tetraen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16-tetraen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid (PubChem CID 126554469) has the molecular formula C63H92ClN13O22S2 and a molecular weight of 1483.08 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16-tetraen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16-tetraen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid
• PubChem CID: 126554469
• Molecular Formula: C63H92ClN13O22S2
• Molecular Weight: 1483.08 g/mol
• Exact Mass: 1481.56
• IUPAC Name: (3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16-tetraen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic 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)O)nn1)C(=O)O)[C@@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)CC/C=C(\C)C2
• InChI: InChI=1S/C63H92ClN13O22S2/c1-33-14-11-17-45(96-8)63(94)30-44(97-61(93)72-63)34(2)54-62(4,99-54)46(29-49(80)76(6)42-25-36(24-33)26-43(95-7)53(42)64)98-59(92)35(3)75(5)48(79)20-23-100-101-32-41(58(90)91)71-57(89)40(28-52(85)86)70-55(87)38(16-13-21-67-60(65)66)69-56(88)39(27-51(83)84)68-47(78)18-9-10-22-77-31-37(73-74-77)15-12-19-50(81)82/h14,25-26,31,34-35,38-41,44-46,54,94H,9-13,15-24,27-30,32H2,1-8H3,(H,68,78)(H,69,88)(H,70,87)(H,71,89)(H,72,93)(H,81,82)(H,83,84)(H,85,86)(H,90,91)(H4,65,66,67)/b33-14+/t34-,35+,38+,39+,40+,41+,44+,45-,46+,54+,62-,63+/m1/s1
• InChIKey: DDPGWPHKUMJHEY-VQSLVBPJSA-N
• XLogP: 1.41
• TPSA: 517.18 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 36
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1483.08
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

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': 'isolated_alkene', '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,2R,3S,5R,6S,16E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16-tetraen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16-tetraen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid (CID 126554469) is (3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16-tetraen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16-tetraen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16-tetraen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic 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)O)nn1)C(=O)O)[C@@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)CC/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,2R,3S,5R,6S,16E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16-tetraen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid?

The InChIKey is DDPGWPHKUMJHEY-VQSLVBPJSA-N. The full InChI is InChI=1S/C63H92ClN13O22S2/c1-33-14-11-17-45(96-8)63(94)30-44(97-61(93)72-63)34(2)54-62(4,99-54)46(29-49(80)76(6)42-25-36(24-33)26-43(95-7)53(42)64)98-59(92)35(3)75(5)48(79)20-23-100-101-32-41(58(90)91)71-57(89)40(28-52(85)86)70-55(87)38(16-13-21-67-60(65)66)69-56(88)39(27-51(83)84)68-47(78)18-9-10-22-77-31-37(73-74-77)15-12-19-50(81)82/h14,25-26,31,34-35,38-41,44-46,54,94H,9-13,15-24,27-30,32H2,1-8H3,(H,68,78)(H,69,88)(H,70,87)(H,71,89)(H,72,93)(H,81,82)(H,83,84)(H,85,86)(H,90,91)(H4,65,66,67)/b33-14+/t34-,35+,38+,39+,40+,41+,44+,45-,46+,54+,62-,63+/m1/s1.

What are the key properties of (3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16-tetraen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16-tetraen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid has a molecular weight of 1483.08 g/mol, XLogP of 1.41, 36 rotatable bonds, 12 hydrogen bond donors, and 24 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,2R,3S,5R,6S,16E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16-tetraen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 126554469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).