(4S)-5-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

C79H124N22O19 — CID 90680296

About (4S)-5-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (PubChem CID 90680296) has the molecular formula C79H124N22O19 and a molecular weight of 1686.00 g/mol. Its IUPAC name is (4S)-5-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 90680296
• Molecular Formula: C79H124N22O19
• Molecular Weight: 1686.00 g/mol
• Exact Mass: 1684.94
• IUPAC Name: (4S)-5-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)NC
• InChI: InChI=1S/C79H124N22O19/c1-8-44(6)64(75(118)98-54(37-42(2)3)65(108)86-7)99-72(115)57(40-46-22-26-48(103)27-23-46)97-74(117)60-19-14-36-101(60)77(120)53(17-12-34-88-79(84)85)92-66(109)49(16-11-33-87-78(82)83)91-73(116)59-18-13-35-100(59)76(119)52(15-9-10-32-80)93-71(114)58(41-61(81)104)96-68(111)51(29-31-63(106)107)90-70(113)56(39-45-20-24-47(102)25-21-45)95-69(112)55(38-43(4)5)94-67(110)50-28-30-62(105)89-50/h20-27,42-44,49-60,64,102-103H,8-19,28-41,80H2,1-7H3,(H2,81,104)(H,86,108)(H,89,105)(H,90,113)(H,91,116)(H,92,109)(H,93,114)(H,94,110)(H,95,112)(H,96,111)(H,97,117)(H,98,118)(H,99,115)(H,106,107)(H4,82,83,87)(H4,84,85,88)/t44-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,64-/m0/s1
• InChIKey: DRIKPFHALBCHPN-LFHHWRTNSA-N
• XLogP: -4.15
• TPSA: 665.49 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 21
• Rotatable Bonds: 50
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1686.00
LogP ≤ 5	-4.15
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	21

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'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (CID 90680296) is (4S)-5-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)NC.

What is the InChIKey of (4S)-5-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is DRIKPFHALBCHPN-LFHHWRTNSA-N. The full InChI is InChI=1S/C79H124N22O19/c1-8-44(6)64(75(118)98-54(37-42(2)3)65(108)86-7)99-72(115)57(40-46-22-26-48(103)27-23-46)97-74(117)60-19-14-36-101(60)77(120)53(17-12-34-88-79(84)85)92-66(109)49(16-11-33-87-78(82)83)91-73(116)59-18-13-35-100(59)76(119)52(15-9-10-32-80)93-71(114)58(41-61(81)104)96-68(111)51(29-31-63(106)107)90-70(113)56(39-45-20-24-47(102)25-21-45)95-69(112)55(38-43(4)5)94-67(110)50-28-30-62(105)89-50/h20-27,42-44,49-60,64,102-103H,8-19,28-41,80H2,1-7H3,(H2,81,104)(H,86,108)(H,89,105)(H,90,113)(H,91,116)(H,92,109)(H,93,114)(H,94,110)(H,95,112)(H,96,111)(H,97,117)(H,98,118)(H,99,115)(H,106,107)(H4,82,83,87)(H4,84,85,88)/t44-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,64-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1686.00 g/mol, XLogP of -4.15, 50 rotatable bonds, 21 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 90680296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).