N'-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide

C48H89N13O11 — CID 89135776

About N'-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide

N'-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide (PubChem CID 89135776) has the molecular formula C48H89N13O11 and a molecular weight of 1024.32 g/mol. Its IUPAC name is N'-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide.

Molecular Properties

• Compound Name: N'-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide
• PubChem CID: 89135776
• Molecular Formula: C48H89N13O11
• Molecular Weight: 1024.32 g/mol
• Exact Mass: 1023.68
• IUPAC Name: N'-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide
• SMILES: CC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)CCCC(=O)NCCC(CCNC(C)(C)/C(C)=N\O)CCNC(C)(C)/C(C)=N\O
• InChI: InChI=1S/C48H89N13O11/c1-28(2)26-37(46(70)57-36(32(6)62)16-13-14-22-49)58-44(68)31(5)55-42(66)30(4)56-45(69)38(27-39(50)63)59-43(67)29(3)54-41(65)18-15-17-40(64)51-23-19-35(20-24-52-47(9,10)33(7)60-71)21-25-53-48(11,12)34(8)61-72/h28-31,35-38,52-53,71-72H,13-27,49H2,1-12H3,(H2,50,63)(H,51,64)(H,54,65)(H,55,66)(H,56,69)(H,57,70)(H,58,68)(H,59,67)/b60-33-,61-34-/t29-,30-,31-,36-,37-,38-/m0/s1
• InChIKey: OHEOFRKSUWOANT-QFISHARYSA-N
• XLogP: 0.10
• TPSA: 379.12 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 37
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.32
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide?

The IUPAC name of N'-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide (CID 89135776) is N'-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide.

What is the SMILES notation for N'-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide?

The canonical SMILES for N'-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide is CC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)CCCC(=O)NCCC(CCNC(C)(C)/C(C)=N\O)CCNC(C)(C)/C(C)=N\O.

What is the InChIKey of N'-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide?

The InChIKey is OHEOFRKSUWOANT-QFISHARYSA-N. The full InChI is InChI=1S/C48H89N13O11/c1-28(2)26-37(46(70)57-36(32(6)62)16-13-14-22-49)58-44(68)31(5)55-42(66)30(4)56-45(69)38(27-39(50)63)59-43(67)29(3)54-41(65)18-15-17-40(64)51-23-19-35(20-24-52-47(9,10)33(7)60-71)21-25-53-48(11,12)34(8)61-72/h28-31,35-38,52-53,71-72H,13-27,49H2,1-12H3,(H2,50,63)(H,51,64)(H,54,65)(H,55,66)(H,56,69)(H,57,70)(H,58,68)(H,59,67)/b60-33-,61-34-/t29-,30-,31-,36-,37-,38-/m0/s1.

What are the key properties of N'-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide?

N'-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide has a molecular weight of 1024.32 g/mol, XLogP of 0.10, 37 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide is sourced from PubChem (CID 89135776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).