(4S)-4-[[(2S,3S)-2-[[(2S,3R)-2-[[2-[[(2S,3R)-2-[[2-[[(2R,5S)-5-[[(2S)-2-[[(2S)-3-carboxy-2-[[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-[[2-[[(2S)-1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

C71H110N16O29S — CID 166843621

About (4S)-4-[[(2S,3S)-2-[[(2S,3R)-2-[[2-[[(2S,3R)-2-[[2-[[(2R,5S)-5-[[(2S)-2-[[(2S)-3-carboxy-2-[[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-[[2-[[(2S)-1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S,3S)-2-[[(2S,3R)-2-[[2-[[(2S,3R)-2-[[2-[[(2R,5S)-5-[[(2S)-2-[[(2S)-3-carboxy-2-[[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-[[2-[[(2S)-1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 166843621) has the molecular formula C71H110N16O29S and a molecular weight of 1683.81 g/mol. Its IUPAC name is (4S)-4-[[(2S,3S)-2-[[(2S,3R)-2-[[2-[[(2S,3R)-2-[[2-[[(2R,5S)-5-[[(2S)-2-[[(2S)-3-carboxy-2-[[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-[[2-[[(2S)-1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S,3S)-2-[[(2S,3R)-2-[[2-[[(2S,3R)-2-[[2-[[(2R,5S)-5-[[(2S)-2-[[(2S)-3-carboxy-2-[[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-[[2-[[(2S)-1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• PubChem CID: 166843621
• Molecular Formula: C71H110N16O29S
• Molecular Weight: 1683.81 g/mol
• Exact Mass: 1682.73
• IUPAC Name: (4S)-4-[[(2S,3S)-2-[[(2S,3R)-2-[[2-[[(2S,3R)-2-[[2-[[(2R,5S)-5-[[(2S)-2-[[(2S)-3-carboxy-2-[[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-[[2-[[(2S)-1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O)CC(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O
• InChI: InChI=1S/C71H110N16O29S/c1-9-37(6)59(68(110)82-44(22-23-55(97)98)63(105)76-31-51(93)80-46(64(106)78-34-57(101)102)27-40-18-20-42(90)21-19-40)86-69(111)61(39(8)89)85-53(95)33-77-67(109)60(38(7)88)84-52(94)32-75-62(104)41(25-35(2)3)28-48(91)45(26-36(4)5)83-65(107)43(15-14-24-74-71(72)73)81-66(108)47(29-56(99)100)79-50(92)16-12-10-11-13-17-58(103)116-87-54(96)30-49(70(87)112)117(113,114)115/h18-21,35-39,41,43-47,49,59-61,88-90H,9-17,22-34H2,1-8H3,(H,75,104)(H,76,105)(H,77,109)(H,78,106)(H,79,92)(H,80,93)(H,81,108)(H,82,110)(H,83,107)(H,84,94)(H,85,95)(H,86,111)(H,97,98)(H,99,100)(H,101,102)(H4,72,73,74)(H,113,114,115)/t37-,38+,39+,41+,43-,44-,45-,46-,47-,49?,59-,60-,61-/m0/s1
• InChIKey: FHPCQQFVCSMGJL-CHBBFGEVSA-N
• XLogP: -5.95
• TPSA: 721.31 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 26
• Rotatable Bonds: 55
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1683.81
LogP ≤ 5	-5.95
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S,3S)-2-[[(2S,3R)-2-[[2-[[(2S,3R)-2-[[2-[[(2R,5S)-5-[[(2S)-2-[[(2S)-3-carboxy-2-[[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-[[2-[[(2S)-1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S,3S)-2-[[(2S,3R)-2-[[2-[[(2S,3R)-2-[[2-[[(2R,5S)-5-[[(2S)-2-[[(2S)-3-carboxy-2-[[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-[[2-[[(2S)-1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 166843621) is (4S)-4-[[(2S,3S)-2-[[(2S,3R)-2-[[2-[[(2S,3R)-2-[[2-[[(2R,5S)-5-[[(2S)-2-[[(2S)-3-carboxy-2-[[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-[[2-[[(2S)-1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S,3S)-2-[[(2S,3R)-2-[[2-[[(2S,3R)-2-[[2-[[(2R,5S)-5-[[(2S)-2-[[(2S)-3-carboxy-2-[[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-[[2-[[(2S)-1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S,3S)-2-[[(2S,3R)-2-[[2-[[(2S,3R)-2-[[2-[[(2R,5S)-5-[[(2S)-2-[[(2S)-3-carboxy-2-[[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-[[2-[[(2S)-1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O)CC(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O.

What is the InChIKey of (4S)-4-[[(2S,3S)-2-[[(2S,3R)-2-[[2-[[(2S,3R)-2-[[2-[[(2R,5S)-5-[[(2S)-2-[[(2S)-3-carboxy-2-[[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-[[2-[[(2S)-1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The InChIKey is FHPCQQFVCSMGJL-CHBBFGEVSA-N. The full InChI is InChI=1S/C71H110N16O29S/c1-9-37(6)59(68(110)82-44(22-23-55(97)98)63(105)76-31-51(93)80-46(64(106)78-34-57(101)102)27-40-18-20-42(90)21-19-40)86-69(111)61(39(8)89)85-53(95)33-77-67(109)60(38(7)88)84-52(94)32-75-62(104)41(25-35(2)3)28-48(91)45(26-36(4)5)83-65(107)43(15-14-24-74-71(72)73)81-66(108)47(29-56(99)100)79-50(92)16-12-10-11-13-17-58(103)116-87-54(96)30-49(70(87)112)117(113,114)115/h18-21,35-39,41,43-47,49,59-61,88-90H,9-17,22-34H2,1-8H3,(H,75,104)(H,76,105)(H,77,109)(H,78,106)(H,79,92)(H,80,93)(H,81,108)(H,82,110)(H,83,107)(H,84,94)(H,85,95)(H,86,111)(H,97,98)(H,99,100)(H,101,102)(H4,72,73,74)(H,113,114,115)/t37-,38+,39+,41+,43-,44-,45-,46-,47-,49?,59-,60-,61-/m0/s1.

What are the key properties of (4S)-4-[[(2S,3S)-2-[[(2S,3R)-2-[[2-[[(2S,3R)-2-[[2-[[(2R,5S)-5-[[(2S)-2-[[(2S)-3-carboxy-2-[[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-[[2-[[(2S)-1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S,3S)-2-[[(2S,3R)-2-[[2-[[(2S,3R)-2-[[2-[[(2R,5S)-5-[[(2S)-2-[[(2S)-3-carboxy-2-[[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-[[2-[[(2S)-1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 1683.81 g/mol, XLogP of -5.95, 55 rotatable bonds, 21 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S,3S)-2-[[(2S,3R)-2-[[2-[[(2S,3R)-2-[[2-[[(2R,5S)-5-[[(2S)-2-[[(2S)-3-carboxy-2-[[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-[[2-[[(2S)-1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 166843621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).