N-[(5S,12S)-13-amino-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-12-methyl-6,13-dioxotridecyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide

C56H104N12O15 — CID 58925255

IUPACN-[(5S,12S)-13-amino-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-12-methyl-6,13-dioxotridecyl]-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)CCCCC[C@H](C)C(N)=O
InChIInChI=1S/C56H104N12O15/c1-40(53(57)76)18-10-9-11-21-46(69)45(66-50(73)25-17-24-49(72)65-44(36-63-55(5,6)42(3)67-78)37-64-56(7,8)43(4)68-79)20-13-15-26-59-47(70)22-16-23-48(71)61-28-30-80-32-35-83-39-52(75)62-29-31-81-33-34-82-38-51(74)60-27-14-12-19-41(2)54(58)77/h40-41,44-45,63-64,78-79H,9-39H2,1-8H3,(H2,57,76)(H2,58,77)(H,59,70)(H,60,74)(H,61,71)(H,62,75)(H,65,72)(H,66,73)/b67-42+,68-43+/t40-,41-,45-/m0/s1
InChIKeyIXOFASZCFJSQQX-HCASCBEHSA-N
MW1185.52 g/mol
LogP1.37
Rot. Bonds53

About N-[(5S,12S)-13-amino-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-12-methyl-6,13-dioxotridecyl]-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,12S)-13-amino-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-12-methyl-6,13-dioxotridecyl]-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 58925255) has the molecular formula C56H104N12O15 and a molecular weight of 1185.52 g/mol. Its IUPAC name is N-[(5S,12S)-13-amino-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-12-methyl-6,13-dioxotridecyl]-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,12S)-13-amino-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-12-methyl-6,13-dioxotridecyl]-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 CID58925255
Molecular FormulaC56H104N12O15
Molecular Weight1185.52 g/mol
Exact Mass1184.77
IUPAC NameN-[(5S,12S)-13-amino-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-12-methyl-6,13-dioxotridecyl]-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)CCCCC[C@H](C)C(N)=O
InChIInChI=1S/C56H104N12O15/c1-40(53(57)76)18-10-9-11-21-46(69)45(66-50(73)25-17-24-49(72)65-44(36-63-55(5,6)42(3)67-78)37-64-56(7,8)43(4)68-79)20-13-15-26-59-47(70)22-16-23-48(71)61-28-30-80-32-35-83-39-52(75)62-29-31-81-33-34-82-38-51(74)60-27-14-12-19-41(2)54(58)77/h40-41,44-45,63-64,78-79H,9-39H2,1-8H3,(H2,57,76)(H2,58,77)(H,59,70)(H,60,74)(H,61,71)(H,62,75)(H,65,72)(H,66,73)/b67-42+,68-43+/t40-,41-,45-/m0/s1
InChIKeyIXOFASZCFJSQQX-HCASCBEHSA-N
XLogP1.37
TPSA404.01 Ų
H-Bond Donors12
H-Bond Acceptors19
Rotatable Bonds53
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001185.52
LogP ≤ 51.37
H-Bond Donors ≤ 512
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,12S)-13-amino-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-12-methyl-6,13-dioxotridecyl]-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-[(5S,12S)-13-amino-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-12-methyl-6,13-dioxotridecyl]-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,12S)-13-amino-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-12-methyl-6,13-dioxotridecyl]-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 58925255) is N-[(5S,12S)-13-amino-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-12-methyl-6,13-dioxotridecyl]-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,12S)-13-amino-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-12-methyl-6,13-dioxotridecyl]-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,12S)-13-amino-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-12-methyl-6,13-dioxotridecyl]-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)CCCCC[C@H](C)C(N)=O.
What is the InChIKey of N-[(5S,12S)-13-amino-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-12-methyl-6,13-dioxotridecyl]-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 IXOFASZCFJSQQX-HCASCBEHSA-N. The full InChI is InChI=1S/C56H104N12O15/c1-40(53(57)76)18-10-9-11-21-46(69)45(66-50(73)25-17-24-49(72)65-44(36-63-55(5,6)42(3)67-78)37-64-56(7,8)43(4)68-79)20-13-15-26-59-47(70)22-16-23-48(71)61-28-30-80-32-35-83-39-52(75)62-29-31-81-33-34-82-38-51(74)60-27-14-12-19-41(2)54(58)77/h40-41,44-45,63-64,78-79H,9-39H2,1-8H3,(H2,57,76)(H2,58,77)(H,59,70)(H,60,74)(H,61,71)(H,62,75)(H,65,72)(H,66,73)/b67-42+,68-43+/t40-,41-,45-/m0/s1.
What are the key properties of N-[(5S,12S)-13-amino-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-12-methyl-6,13-dioxotridecyl]-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,12S)-13-amino-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-12-methyl-6,13-dioxotridecyl]-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 1185.52 g/mol, XLogP of 1.37, 53 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,12S)-13-amino-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-12-methyl-6,13-dioxotridecyl]-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 58925255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).