(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(2-octadecanoylhydrazinyl)acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

C80H143N23O17 — CID 10772875

About (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(2-octadecanoylhydrazinyl)acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(2-octadecanoylhydrazinyl)acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 10772875) has the molecular formula C80H143N23O17 and a molecular weight of 1699.17 g/mol. Its IUPAC name is (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(2-octadecanoylhydrazinyl)acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(2-octadecanoylhydrazinyl)acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
• PubChem CID: 10772875
• Molecular Formula: C80H143N23O17
• Molecular Weight: 1699.17 g/mol
• Exact Mass: 1698.10
• IUPAC Name: (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(2-octadecanoylhydrazinyl)acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)NNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C(C)C)[C@@H](C)CC
• InChI: InChI=1S/C80H143N23O17/c1-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35-61(104)102-92-47-64(107)93-54(32-28-39-87-79(82)83)69(110)89-45-62(105)94-55(33-29-40-88-80(84)85)72(113)101-68(52(9)11-2)76(117)97-58(42-49(3)4)73(114)95-56(31-26-27-38-81)71(112)96-57(36-37-65(108)109)77(118)103-41-30-34-60(103)74(115)100-66(50(5)6)75(116)98-59(43-53-44-86-48-91-53)70(111)90-46-63(106)99-67(51(7)8)78(119)120/h44,48-52,54-60,66-68,92H,10-43,45-47,81H2,1-9H3,(H,86,91)(H,89,110)(H,90,111)(H,93,107)(H,94,105)(H,95,114)(H,96,112)(H,97,117)(H,98,116)(H,99,106)(H,100,115)(H,101,113)(H,102,104)(H,108,109)(H,119,120)(H4,82,83,87)(H4,84,85,88)/t52-,54-,55-,56-,57-,58-,59-,60-,66-,67-,68-/m0/s1
• InChIKey: HRMNAHFUKRPCDP-YYUQXANUSA-N
• XLogP: 0.01
• TPSA: 639.64 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 20
• Rotatable Bonds: 65
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1699.17
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	20

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(2-octadecanoylhydrazinyl)acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(2-octadecanoylhydrazinyl)acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (CID 10772875) is (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(2-octadecanoylhydrazinyl)acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(2-octadecanoylhydrazinyl)acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(2-octadecanoylhydrazinyl)acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is CCCCCCCCCCCCCCCCCC(=O)NNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C(C)C)[C@@H](C)CC.

What is the InChIKey of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(2-octadecanoylhydrazinyl)acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The InChIKey is HRMNAHFUKRPCDP-YYUQXANUSA-N. The full InChI is InChI=1S/C80H143N23O17/c1-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35-61(104)102-92-47-64(107)93-54(32-28-39-87-79(82)83)69(110)89-45-62(105)94-55(33-29-40-88-80(84)85)72(113)101-68(52(9)11-2)76(117)97-58(42-49(3)4)73(114)95-56(31-26-27-38-81)71(112)96-57(36-37-65(108)109)77(118)103-41-30-34-60(103)74(115)100-66(50(5)6)75(116)98-59(43-53-44-86-48-91-53)70(111)90-46-63(106)99-67(51(7)8)78(119)120/h44,48-52,54-60,66-68,92H,10-43,45-47,81H2,1-9H3,(H,86,91)(H,89,110)(H,90,111)(H,93,107)(H,94,105)(H,95,114)(H,96,112)(H,97,117)(H,98,116)(H,99,106)(H,100,115)(H,101,113)(H,102,104)(H,108,109)(H,119,120)(H4,82,83,87)(H4,84,85,88)/t52-,54-,55-,56-,57-,58-,59-,60-,66-,67-,68-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(2-octadecanoylhydrazinyl)acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(2-octadecanoylhydrazinyl)acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 1699.17 g/mol, XLogP of 0.01, 65 rotatable bonds, 21 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(2-octadecanoylhydrazinyl)acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 10772875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).