N-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide

C50H93N13O14 — CID 58858887

IUPACN-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide
SMILESCC(=O)CN[C@@H](CCCCNC(=O)COCCOCCOCC(=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
InChIInChI=1S/C50H93N13O14/c1-34(64)28-56-39(46(51)70)16-9-12-21-53-44(68)32-76-26-24-75-25-27-77-33-45(69)54-22-13-11-18-41(48(72)55-23-14-10-17-40(47(52)71)57-29-35(2)65)61-43(67)20-15-19-42(66)60-38(30-58-49(5,6)36(3)62-73)31-59-50(7,8)37(4)63-74/h38-41,56-59,73-74H,9-33H2,1-8H3,(H2,51,70)(H2,52,71)(H,53,68)(H,54,69)(H,55,72)(H,60,66)(H,61,67)/b62-36+,63-37+/t39-,40-,41-/m0/s1
InChIKeyDCKVTBYGMOXWHC-IVYVASDMSA-N
MW1100.37 g/mol
LogP-1.46
Rot. Bonds48

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

N-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide (PubChem CID 58858887) has the molecular formula C50H93N13O14 and a molecular weight of 1100.37 g/mol. Its IUPAC name is N-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide
PubChem CID58858887
Molecular FormulaC50H93N13O14
Molecular Weight1100.37 g/mol
Exact Mass1099.70
IUPAC NameN-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide
SMILESCC(=O)CN[C@@H](CCCCNC(=O)COCCOCCOCC(=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
InChIInChI=1S/C50H93N13O14/c1-34(64)28-56-39(46(51)70)16-9-12-21-53-44(68)32-76-26-24-75-25-27-77-33-45(69)54-22-13-11-18-41(48(72)55-23-14-10-17-40(47(52)71)57-29-35(2)65)61-43(67)20-15-19-42(66)60-38(30-58-49(5,6)36(3)62-73)31-59-50(7,8)37(4)63-74/h38-41,56-59,73-74H,9-33H2,1-8H3,(H2,51,70)(H2,52,71)(H,53,68)(H,54,69)(H,55,72)(H,60,66)(H,61,67)/b62-36+,63-37+/t39-,40-,41-/m0/s1
InChIKeyDCKVTBYGMOXWHC-IVYVASDMSA-N
XLogP-1.46
TPSA406.81 Ų
H-Bond Donors13
H-Bond Acceptors20
Rotatable Bonds48
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001100.37
LogP ≤ 5-1.46
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1020

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-[[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]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-[[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide?
The IUPAC name of N-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide (CID 58858887) is N-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide.
What is the SMILES notation for N-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide?
The canonical SMILES for N-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide is CC(=O)CN[C@@H](CCCCNC(=O)COCCOCCOCC(=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-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide?
The InChIKey is DCKVTBYGMOXWHC-IVYVASDMSA-N. The full InChI is InChI=1S/C50H93N13O14/c1-34(64)28-56-39(46(51)70)16-9-12-21-53-44(68)32-76-26-24-75-25-27-77-33-45(69)54-22-13-11-18-41(48(72)55-23-14-10-17-40(47(52)71)57-29-35(2)65)61-43(67)20-15-19-42(66)60-38(30-58-49(5,6)36(3)62-73)31-59-50(7,8)37(4)63-74/h38-41,56-59,73-74H,9-33H2,1-8H3,(H2,51,70)(H2,52,71)(H,53,68)(H,54,69)(H,55,72)(H,60,66)(H,61,67)/b62-36+,63-37+/t39-,40-,41-/m0/s1.
What are the key properties of N-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide?
N-[(2S)-1-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide has a molecular weight of 1100.37 g/mol, XLogP of -1.46, 48 rotatable bonds, 13 hydrogen bond donors, and 20 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-[[2-[2-[2-[2-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide is sourced from PubChem (CID 58858887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).