(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[3-[2-[2-[2-[[2-[6-[3-methoxypropyl(methyl)amino]hexyl-methylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C93H154N20O38 — CID 101384002

About (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[3-[2-[2-[2-[[2-[6-[3-methoxypropyl(methyl)amino]hexyl-methylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[3-[2-[2-[2-[[2-[6-[3-methoxypropyl(methyl)amino]hexyl-methylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 101384002) has the molecular formula C93H154N20O38 and a molecular weight of 2160.36 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[3-[2-[2-[2-[[2-[6-[3-methoxypropyl(methyl)amino]hexyl-methylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[3-[2-[2-[2-[[2-[6-[3-methoxypropyl(methyl)amino]hexyl-methylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 101384002
• Molecular Formula: C93H154N20O38
• Molecular Weight: 2160.36 g/mol
• Exact Mass: 2159.07
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[3-[2-[2-[2-[[2-[6-[3-methoxypropyl(methyl)amino]hexyl-methylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: COCCCN(C)CCCCCCN(C)c1c(NCCOCCOCCOCCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O)[C@@H](C)O)[C@@H](C)O[C@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H](O)[C@H](O)[C@H]2NC(C)=O)C(C)C)c(=O)c1=O
• InChI: InChI=1S/C93H154N20O38/c1-47(2)66(106-64(122)43-98-63(121)25-35-145-37-39-147-40-38-146-36-27-96-70-72(77(129)75(70)127)110(10)30-15-13-12-14-28-109(9)29-20-34-144-11)83(134)108-68(51(6)149-90-71(102-53(8)118)76(128)74(126)62(150-90)46-148-93(91(142)143)42-60(119)69(101-52(7)117)78(151-93)73(125)61(120)45-115)85(136)105-56(44-114)80(131)99-48(3)86(137)111-31-17-23-58(111)82(133)104-55(41-65(123)124)79(130)107-67(50(5)116)84(135)103-54(21-16-26-97-92(94)95)88(139)112-32-18-22-57(112)81(132)100-49(4)87(138)113-33-19-24-59(113)89(140)141/h47-51,54-62,66-69,71,73-74,76,78,90,96,114-116,119-120,125-126,128H,12-46H2,1-11H3,(H,98,121)(H,99,131)(H,100,132)(H,101,117)(H,102,118)(H,103,135)(H,104,133)(H,105,136)(H,106,122)(H,107,130)(H,108,134)(H,123,124)(H,140,141)(H,142,143)(H4,94,95,97)/t48-,49-,50+,51+,54-,55-,56-,57-,58-,59-,60-,61+,62+,66-,67-,68-,69+,71+,73+,74-,76+,78+,90-,93+/m0/s1
• InChIKey: NKIOORBMIDCFKS-FSXLLYEZSA-N
• XLogP: -11.73
• TPSA: 845.66 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 39
• Rotatable Bonds: 67
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2160.36
LogP ≤ 5	-11.73
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[3-[2-[2-[2-[[2-[6-[3-methoxypropyl(methyl)amino]hexyl-methylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[3-[2-[2-[2-[[2-[6-[3-methoxypropyl(methyl)amino]hexyl-methylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 101384002) is (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[3-[2-[2-[2-[[2-[6-[3-methoxypropyl(methyl)amino]hexyl-methylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[3-[2-[2-[2-[[2-[6-[3-methoxypropyl(methyl)amino]hexyl-methylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[3-[2-[2-[2-[[2-[6-[3-methoxypropyl(methyl)amino]hexyl-methylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is COCCCN(C)CCCCCCN(C)c1c(NCCOCCOCCOCCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O)[C@@H](C)O)[C@@H](C)O[C@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H](O)[C@H](O)[C@H]2NC(C)=O)C(C)C)c(=O)c1=O.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[3-[2-[2-[2-[[2-[6-[3-methoxypropyl(methyl)amino]hexyl-methylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is NKIOORBMIDCFKS-FSXLLYEZSA-N. The full InChI is InChI=1S/C93H154N20O38/c1-47(2)66(106-64(122)43-98-63(121)25-35-145-37-39-147-40-38-146-36-27-96-70-72(77(129)75(70)127)110(10)30-15-13-12-14-28-109(9)29-20-34-144-11)83(134)108-68(51(6)149-90-71(102-53(8)118)76(128)74(126)62(150-90)46-148-93(91(142)143)42-60(119)69(101-52(7)117)78(151-93)73(125)61(120)45-115)85(136)105-56(44-114)80(131)99-48(3)86(137)111-31-17-23-58(111)82(133)104-55(41-65(123)124)79(130)107-67(50(5)116)84(135)103-54(21-16-26-97-92(94)95)88(139)112-32-18-22-57(112)81(132)100-49(4)87(138)113-33-19-24-59(113)89(140)141/h47-51,54-62,66-69,71,73-74,76,78,90,96,114-116,119-120,125-126,128H,12-46H2,1-11H3,(H,98,121)(H,99,131)(H,100,132)(H,101,117)(H,102,118)(H,103,135)(H,104,133)(H,105,136)(H,106,122)(H,107,130)(H,108,134)(H,123,124)(H,140,141)(H,142,143)(H4,94,95,97)/t48-,49-,50+,51+,54-,55-,56-,57-,58-,59-,60-,61+,62+,66-,67-,68-,69+,71+,73+,74-,76+,78+,90-,93+/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[3-[2-[2-[2-[[2-[6-[3-methoxypropyl(methyl)amino]hexyl-methylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[3-[2-[2-[2-[[2-[6-[3-methoxypropyl(methyl)amino]hexyl-methylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 2160.36 g/mol, XLogP of -11.73, 67 rotatable bonds, 25 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[3-[2-[2-[2-[[2-[6-[3-methoxypropyl(methyl)amino]hexyl-methylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 101384002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).