N'-[(2S)-1-[(6-amino-5-methyl-6-oxohexyl)amino]-6-[[4-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-4-oxobutanoyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide

C54H101N13O15 — CID 58925247

IUPACN'-[(2S)-1-[(6-amino-5-methyl-6-oxohexyl)amino]-6-[[4-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-4-oxobutanoyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide
SMILESC/C(=N\O)C(C)(C)NCC(CNC(C)(C)/C(C)=N/O)NC(=O)CCC(=O)NCCCC[C@H](NC(=O)CCCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](C)C(N)=O)C(=O)NCCCCC(C)C(N)=O
InChIInChI=1S/C54H101N13O15/c1-38(50(55)74)16-9-12-24-58-48(72)36-81-32-31-80-29-27-60-49(73)37-82-33-30-79-28-26-59-44(68)19-15-20-46(70)65-43(52(76)61-25-13-10-17-39(2)51(56)75)18-11-14-23-57-45(69)21-22-47(71)64-42(34-62-53(5,6)40(3)66-77)35-63-54(7,8)41(4)67-78/h38-39,42-43,62-63,77-78H,9-37H2,1-8H3,(H2,55,74)(H2,56,75)(H,57,69)(H,58,72)(H,59,68)(H,60,73)(H,61,76)(H,64,71)(H,65,70)/b66-40+,67-41+/t38-,39?,43-/m0/s1
InChIKeyGRJWHQJZXNEFIY-OLTAMBEOSA-N
MW1172.48 g/mol
LogP-0.26
Rot. Bonds51

About N'-[(2S)-1-[(6-amino-5-methyl-6-oxohexyl)amino]-6-[[4-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-4-oxobutanoyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide

N'-[(2S)-1-[(6-amino-5-methyl-6-oxohexyl)amino]-6-[[4-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-4-oxobutanoyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide (PubChem CID 58925247) has the molecular formula C54H101N13O15 and a molecular weight of 1172.48 g/mol. Its IUPAC name is N'-[(2S)-1-[(6-amino-5-methyl-6-oxohexyl)amino]-6-[[4-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-4-oxobutanoyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide.

Molecular Properties

Compound NameN'-[(2S)-1-[(6-amino-5-methyl-6-oxohexyl)amino]-6-[[4-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-4-oxobutanoyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide
PubChem CID58925247
Molecular FormulaC54H101N13O15
Molecular Weight1172.48 g/mol
Exact Mass1171.75
IUPAC NameN'-[(2S)-1-[(6-amino-5-methyl-6-oxohexyl)amino]-6-[[4-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-4-oxobutanoyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide
SMILESC/C(=N\O)C(C)(C)NCC(CNC(C)(C)/C(C)=N/O)NC(=O)CCC(=O)NCCCC[C@H](NC(=O)CCCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](C)C(N)=O)C(=O)NCCCCC(C)C(N)=O
InChIInChI=1S/C54H101N13O15/c1-38(50(55)74)16-9-12-24-58-48(72)36-81-32-31-80-29-27-60-49(73)37-82-33-30-79-28-26-59-44(68)19-15-20-46(70)65-43(52(76)61-25-13-10-17-39(2)51(56)75)18-11-14-23-57-45(69)21-22-47(71)64-42(34-62-53(5,6)40(3)66-77)35-63-54(7,8)41(4)67-78/h38-39,42-43,62-63,77-78H,9-37H2,1-8H3,(H2,55,74)(H2,56,75)(H,57,69)(H,58,72)(H,59,68)(H,60,73)(H,61,76)(H,64,71)(H,65,70)/b66-40+,67-41+/t38-,39?,43-/m0/s1
InChIKeyGRJWHQJZXNEFIY-OLTAMBEOSA-N
XLogP-0.26
TPSA416.04 Ų
H-Bond Donors13
H-Bond Acceptors19
Rotatable Bonds51
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001172.48
LogP ≤ 5-0.26
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1019

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-[(6-amino-5-methyl-6-oxohexyl)amino]-6-[[4-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-4-oxobutanoyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]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-[(6-amino-5-methyl-6-oxohexyl)amino]-6-[[4-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-4-oxobutanoyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide?
The IUPAC name of N'-[(2S)-1-[(6-amino-5-methyl-6-oxohexyl)amino]-6-[[4-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-4-oxobutanoyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide (CID 58925247) is N'-[(2S)-1-[(6-amino-5-methyl-6-oxohexyl)amino]-6-[[4-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-4-oxobutanoyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide.
What is the SMILES notation for N'-[(2S)-1-[(6-amino-5-methyl-6-oxohexyl)amino]-6-[[4-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-4-oxobutanoyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide?
The canonical SMILES for N'-[(2S)-1-[(6-amino-5-methyl-6-oxohexyl)amino]-6-[[4-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-4-oxobutanoyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide is C/C(=N\O)C(C)(C)NCC(CNC(C)(C)/C(C)=N/O)NC(=O)CCC(=O)NCCCC[C@H](NC(=O)CCCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](C)C(N)=O)C(=O)NCCCCC(C)C(N)=O.
What is the InChIKey of N'-[(2S)-1-[(6-amino-5-methyl-6-oxohexyl)amino]-6-[[4-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-4-oxobutanoyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide?
The InChIKey is GRJWHQJZXNEFIY-OLTAMBEOSA-N. The full InChI is InChI=1S/C54H101N13O15/c1-38(50(55)74)16-9-12-24-58-48(72)36-81-32-31-80-29-27-60-49(73)37-82-33-30-79-28-26-59-44(68)19-15-20-46(70)65-43(52(76)61-25-13-10-17-39(2)51(56)75)18-11-14-23-57-45(69)21-22-47(71)64-42(34-62-53(5,6)40(3)66-77)35-63-54(7,8)41(4)67-78/h38-39,42-43,62-63,77-78H,9-37H2,1-8H3,(H2,55,74)(H2,56,75)(H,57,69)(H,58,72)(H,59,68)(H,60,73)(H,61,76)(H,64,71)(H,65,70)/b66-40+,67-41+/t38-,39?,43-/m0/s1.
What are the key properties of N'-[(2S)-1-[(6-amino-5-methyl-6-oxohexyl)amino]-6-[[4-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-4-oxobutanoyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide?
N'-[(2S)-1-[(6-amino-5-methyl-6-oxohexyl)amino]-6-[[4-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-4-oxobutanoyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide has a molecular weight of 1172.48 g/mol, XLogP of -0.26, 51 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-1-[(6-amino-5-methyl-6-oxohexyl)amino]-6-[[4-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-4-oxobutanoyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide is sourced from PubChem (CID 58925247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).