N-[(5S)-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]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-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide

C55H103N13O15 — CID 58935116

IUPACN-[(5S)-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]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-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)CCCC(=O)N[C@@H](CCCCNC(=O)CCCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](C)C(N)=O)C(=O)NCCCC[C@H](C)C(N)=O
InChIInChI=1S/C55H103N13O15/c1-39(51(56)75)17-9-12-25-59-49(73)37-82-33-32-81-30-28-61-50(74)38-83-34-31-80-29-27-60-46(70)21-15-20-45(69)58-24-14-11-19-44(53(77)62-26-13-10-18-40(2)52(57)76)66-48(72)23-16-22-47(71)65-43(35-63-54(5,6)41(3)67-78)36-64-55(7,8)42(4)68-79/h39-40,43-44,63-64,78-79H,9-38H2,1-8H3,(H2,56,75)(H2,57,76)(H,58,69)(H,59,73)(H,60,70)(H,61,74)(H,62,77)(H,65,71)(H,66,72)/b67-41+,68-42+/t39-,40-,44-/m0/s1
InChIKeyYRKKPRVDVUQTAB-NHWOLQRKSA-N
MW1186.50 g/mol
LogP0.13
Rot. Bonds52

About N-[(5S)-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]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-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide

N-[(5S)-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]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-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide (PubChem CID 58935116) has the molecular formula C55H103N13O15 and a molecular weight of 1186.50 g/mol. Its IUPAC name is N-[(5S)-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]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-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide.

Molecular Properties

Compound NameN-[(5S)-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]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-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide
PubChem CID58935116
Molecular FormulaC55H103N13O15
Molecular Weight1186.50 g/mol
Exact Mass1185.77
IUPAC NameN-[(5S)-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]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-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)CCCC(=O)N[C@@H](CCCCNC(=O)CCCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](C)C(N)=O)C(=O)NCCCC[C@H](C)C(N)=O
InChIInChI=1S/C55H103N13O15/c1-39(51(56)75)17-9-12-25-59-49(73)37-82-33-32-81-30-28-61-50(74)38-83-34-31-80-29-27-60-46(70)21-15-20-45(69)58-24-14-11-19-44(53(77)62-26-13-10-18-40(2)52(57)76)66-48(72)23-16-22-47(71)65-43(35-63-54(5,6)41(3)67-78)36-64-55(7,8)42(4)68-79/h39-40,43-44,63-64,78-79H,9-38H2,1-8H3,(H2,56,75)(H2,57,76)(H,58,69)(H,59,73)(H,60,70)(H,61,74)(H,62,77)(H,65,71)(H,66,72)/b67-41+,68-42+/t39-,40-,44-/m0/s1
InChIKeyYRKKPRVDVUQTAB-NHWOLQRKSA-N
XLogP0.13
TPSA416.04 Ų
H-Bond Donors13
H-Bond Acceptors19
Rotatable Bonds52
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001186.50
LogP ≤ 50.13
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-[(5S)-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]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-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]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-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide?
The IUPAC name of N-[(5S)-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]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-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide (CID 58935116) is N-[(5S)-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]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-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide.
What is the SMILES notation for N-[(5S)-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]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-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide?
The canonical SMILES for N-[(5S)-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]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-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)CCCC(=O)N[C@@H](CCCCNC(=O)CCCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](C)C(N)=O)C(=O)NCCCC[C@H](C)C(N)=O.
What is the InChIKey of N-[(5S)-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]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-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide?
The InChIKey is YRKKPRVDVUQTAB-NHWOLQRKSA-N. The full InChI is InChI=1S/C55H103N13O15/c1-39(51(56)75)17-9-12-25-59-49(73)37-82-33-32-81-30-28-61-50(74)38-83-34-31-80-29-27-60-46(70)21-15-20-45(69)58-24-14-11-19-44(53(77)62-26-13-10-18-40(2)52(57)76)66-48(72)23-16-22-47(71)65-43(35-63-54(5,6)41(3)67-78)36-64-55(7,8)42(4)68-79/h39-40,43-44,63-64,78-79H,9-38H2,1-8H3,(H2,56,75)(H2,57,76)(H,58,69)(H,59,73)(H,60,70)(H,61,74)(H,62,77)(H,65,71)(H,66,72)/b67-41+,68-42+/t39-,40-,44-/m0/s1.
What are the key properties of N-[(5S)-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]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-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide?
N-[(5S)-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]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-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide has a molecular weight of 1186.50 g/mol, XLogP of 0.13, 52 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]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-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide is sourced from PubChem (CID 58935116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).