(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[6-[[4-[[4-[[3-[[3-(hydroxyamino)-3-oxopropoxy]amino]-3-oxopropoxy]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]hexanoylamino]pentanediamide

C58H89N17O17 — CID 10034380

About (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[6-[[4-[[4-[[3-[[3-(hydroxyamino)-3-oxopropoxy]amino]-3-oxopropoxy]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]hexanoylamino]pentanediamide

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[6-[[4-[[4-[[3-[[3-(hydroxyamino)-3-oxopropoxy]amino]-3-oxopropoxy]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]hexanoylamino]pentanediamide (PubChem CID 10034380) has the molecular formula C58H89N17O17 and a molecular weight of 1296.45 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[6-[[4-[[4-[[3-[[3-(hydroxyamino)-3-oxopropoxy]amino]-3-oxopropoxy]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]hexanoylamino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[6-[[4-[[4-[[3-[[3-(hydroxyamino)-3-oxopropoxy]amino]-3-oxopropoxy]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]hexanoylamino]pentanediamide
• PubChem CID: 10034380
• Molecular Formula: C58H89N17O17
• Molecular Weight: 1296.45 g/mol
• Exact Mass: 1295.66
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[6-[[4-[[4-[[3-[[3-(hydroxyamino)-3-oxopropoxy]amino]-3-oxopropoxy]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]hexanoylamino]pentanediamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCCNC(=O)CCC(=O)NCCCC(=O)NOCCC(=O)NOCCC(=O)NO)C(C)C)C(N)=O
• InChI: InChI=1S/C58H89N17O17/c1-33(2)26-41(53(60)84)70-57(88)43(28-37-30-61-32-66-37)69-51(83)31-65-58(89)52(34(3)4)72-54(85)35(5)67-56(87)42(27-36-29-64-39-13-9-8-12-38(36)39)71-55(86)40(16-17-44(59)76)68-47(79)14-7-6-10-22-62-45(77)18-19-46(78)63-23-11-15-49(81)74-92-25-21-50(82)75-91-24-20-48(80)73-90/h8-9,12-13,29-30,32-35,40-43,52,64,90H,6-7,10-11,14-28,31H2,1-5H3,(H2,59,76)(H2,60,84)(H,61,66)(H,62,77)(H,63,78)(H,65,89)(H,67,87)(H,68,79)(H,69,83)(H,70,88)(H,71,86)(H,72,85)(H,73,80)(H,74,81)(H,75,82)/t35-,40-,41-,42-,43-,52-/m0/s1
• InChIKey: NJMNLTCWPXQUFS-QVHIRLHUSA-N
• XLogP: -3.09
• TPSA: 518.54 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 18
• Rotatable Bonds: 45
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1296.45
LogP ≤ 5	-3.09
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[6-[[4-[[4-[[3-[[3-(hydroxyamino)-3-oxopropoxy]amino]-3-oxopropoxy]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]hexanoylamino]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[6-[[4-[[4-[[3-[[3-(hydroxyamino)-3-oxopropoxy]amino]-3-oxopropoxy]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]hexanoylamino]pentanediamide (CID 10034380) is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[6-[[4-[[4-[[3-[[3-(hydroxyamino)-3-oxopropoxy]amino]-3-oxopropoxy]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]hexanoylamino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[6-[[4-[[4-[[3-[[3-(hydroxyamino)-3-oxopropoxy]amino]-3-oxopropoxy]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]hexanoylamino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[6-[[4-[[4-[[3-[[3-(hydroxyamino)-3-oxopropoxy]amino]-3-oxopropoxy]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]hexanoylamino]pentanediamide is CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCCNC(=O)CCC(=O)NCCCC(=O)NOCCC(=O)NOCCC(=O)NO)C(C)C)C(N)=O.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[6-[[4-[[4-[[3-[[3-(hydroxyamino)-3-oxopropoxy]amino]-3-oxopropoxy]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]hexanoylamino]pentanediamide?

The InChIKey is NJMNLTCWPXQUFS-QVHIRLHUSA-N. The full InChI is InChI=1S/C58H89N17O17/c1-33(2)26-41(53(60)84)70-57(88)43(28-37-30-61-32-66-37)69-51(83)31-65-58(89)52(34(3)4)72-54(85)35(5)67-56(87)42(27-36-29-64-39-13-9-8-12-38(36)39)71-55(86)40(16-17-44(59)76)68-47(79)14-7-6-10-22-62-45(77)18-19-46(78)63-23-11-15-49(81)74-92-25-21-50(82)75-91-24-20-48(80)73-90/h8-9,12-13,29-30,32-35,40-43,52,64,90H,6-7,10-11,14-28,31H2,1-5H3,(H2,59,76)(H2,60,84)(H,61,66)(H,62,77)(H,63,78)(H,65,89)(H,67,87)(H,68,79)(H,69,83)(H,70,88)(H,71,86)(H,72,85)(H,73,80)(H,74,81)(H,75,82)/t35-,40-,41-,42-,43-,52-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[6-[[4-[[4-[[3-[[3-(hydroxyamino)-3-oxopropoxy]amino]-3-oxopropoxy]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]hexanoylamino]pentanediamide?

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[6-[[4-[[4-[[3-[[3-(hydroxyamino)-3-oxopropoxy]amino]-3-oxopropoxy]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]hexanoylamino]pentanediamide has a molecular weight of 1296.45 g/mol, XLogP of -3.09, 45 rotatable bonds, 17 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[6-[[4-[[4-[[3-[[3-(hydroxyamino)-3-oxopropoxy]amino]-3-oxopropoxy]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]hexanoylamino]pentanediamide is sourced from PubChem (CID 10034380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).