N'-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-1-oxohexan-2-yl]-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 58858868

IUPACN'-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-1-oxohexan-2-yl]-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
SMILESCC(=O)CN[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCC(=O)N[C@@H](CCCCNC(=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
InChIInChI=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)21-16-23-52(80)72-48(57(85)66-26-14-10-18-47(56(61)84)68-36-42(2)76)19-11-13-24-62-49(77)20-15-22-51(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
InChIKeyCISRMSLOHQORTO-HIXUJANGSA-N
MW1300.61 g/mol
LogP-2.04
Rot. Bonds58

About N'-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-1-oxohexan-2-yl]-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'-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-1-oxohexan-2-yl]-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 58858868) has the molecular formula C59H109N15O17 and a molecular weight of 1300.61 g/mol. Its IUPAC name is N'-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-1-oxohexan-2-yl]-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 NameN'-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-1-oxohexan-2-yl]-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 CID58858868
Molecular FormulaC59H109N15O17
Molecular Weight1300.61 g/mol
Exact Mass1299.81
IUPAC NameN'-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-1-oxohexan-2-yl]-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
SMILESCC(=O)CN[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCC(=O)N[C@@H](CCCCNC(=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
InChIInChI=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)21-16-23-52(80)72-48(57(85)66-26-14-10-18-47(56(61)84)68-36-42(2)76)19-11-13-24-62-49(77)20-15-22-51(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
InChIKeyCISRMSLOHQORTO-HIXUJANGSA-N
XLogP-2.04
TPSA474.24 Ų
H-Bond Donors15
H-Bond Acceptors23
Rotatable Bonds58
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001300.61
LogP ≤ 5-2.04
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1023

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'}

Analyze N'-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-1-oxohexan-2-yl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-1-oxohexan-2-yl]-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'-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-1-oxohexan-2-yl]-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 58858868) is N'-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-1-oxohexan-2-yl]-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'-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-1-oxohexan-2-yl]-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'-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-1-oxohexan-2-yl]-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)N[C@@H](CCCCNC(=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'-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-1-oxohexan-2-yl]-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 CISRMSLOHQORTO-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)21-16-23-52(80)72-48(57(85)66-26-14-10-18-47(56(61)84)68-36-42(2)76)19-11-13-24-62-49(77)20-15-22-51(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'-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-1-oxohexan-2-yl]-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'-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-1-oxohexan-2-yl]-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'-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-1-oxohexan-2-yl]-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 58858868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).