N-[(5S)-6-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide

C59H109N15O17 — CID 58858870

About N-[(5S)-6-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide

N-[(5S)-6-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide (PubChem CID 58858870) has the molecular formula C59H109N15O17 and a molecular weight of 1300.61 g/mol. Its IUPAC name is N-[(5S)-6-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide.

Molecular Properties

• Compound Name: N-[(5S)-6-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide
• PubChem CID: 58858870
• Molecular Formula: C59H109N15O17
• Molecular Weight: 1300.61 g/mol
• Exact Mass: 1299.81
• IUPAC Name: N-[(5S)-6-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide
• SMILES: CC(=O)CN[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCC(=O)NCCCC[C@H](NC(=O)CCCC(=O)NC(CNC(C)(C)/C(C)=N/O)CNC(C)(C)/C(C)=N/O)C(=O)NCCCC[C@H](NCC(C)=O)C(N)=O)C(N)=O
• InChI: InChI=1S/C59H109N15O17/c1-41(75)35-67-46(55(60)83)17-9-12-25-63-53(81)39-90-33-32-89-30-28-65-54(82)40-91-34-31-88-29-27-64-50(78)21-15-20-49(77)62-24-13-11-19-48(57(85)66-26-14-10-18-47(56(61)84)68-36-42(2)76)72-52(80)23-16-22-51(79)71-45(37-69-58(5,6)43(3)73-86)38-70-59(7,8)44(4)74-87/h45-48,67-70,86-87H,9-40H2,1-8H3,(H2,60,83)(H2,61,84)(H,62,77)(H,63,81)(H,64,78)(H,65,82)(H,66,85)(H,71,79)(H,72,80)/b73-43+,74-44+/t46-,47-,48-/m0/s1
• InChIKey: IBPNIBNVTMTBTE-HIXUJANGSA-N
• XLogP: -2.04
• TPSA: 474.24 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 23
• Rotatable Bonds: 58
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1300.61
LogP ≤ 5	-2.04
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	23

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-[(5S)-6-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide?

The IUPAC name of N-[(5S)-6-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide (CID 58858870) is N-[(5S)-6-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide.

What is the SMILES notation for N-[(5S)-6-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide?

The canonical SMILES for N-[(5S)-6-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide is CC(=O)CN[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCC(=O)NCCCC[C@H](NC(=O)CCCC(=O)NC(CNC(C)(C)/C(C)=N/O)CNC(C)(C)/C(C)=N/O)C(=O)NCCCC[C@H](NCC(C)=O)C(N)=O)C(N)=O.

What is the InChIKey of N-[(5S)-6-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide?

The InChIKey is IBPNIBNVTMTBTE-HIXUJANGSA-N. The full InChI is InChI=1S/C59H109N15O17/c1-41(75)35-67-46(55(60)83)17-9-12-25-63-53(81)39-90-33-32-89-30-28-65-54(82)40-91-34-31-88-29-27-64-50(78)21-15-20-49(77)62-24-13-11-19-48(57(85)66-26-14-10-18-47(56(61)84)68-36-42(2)76)72-52(80)23-16-22-51(79)71-45(37-69-58(5,6)43(3)73-86)38-70-59(7,8)44(4)74-87/h45-48,67-70,86-87H,9-40H2,1-8H3,(H2,60,83)(H2,61,84)(H,62,77)(H,63,81)(H,64,78)(H,65,82)(H,66,85)(H,71,79)(H,72,80)/b73-43+,74-44+/t46-,47-,48-/m0/s1.

What are the key properties of N-[(5S)-6-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide?

N-[(5S)-6-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide has a molecular weight of 1300.61 g/mol, XLogP of -2.04, 58 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-6-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide is sourced from PubChem (CID 58858870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).