N'-[(2S)-6-[[(2S)-6-amino-2-[[6-amino-2-[[(2S)-6-amino-2-[[6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1-oxohexan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide

C58H115N17O10 — CID 58695176

IUPACN'-[(2S)-6-[[(2S)-6-amino-2-[[6-amino-2-[[(2S)-6-amino-2-[[6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1-oxohexan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide
SMILESC/C(=N/O)C(C)(C)NCCC(CCNC(=O)CCCC(=O)N[C@H](C=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)C(CCCCN)NC(=O)[C@H](CCCCN)NC(=O)C(CCCCN)NC(=O)[C@@H](N)CCCCN)CCNC(C)(C)/C(C)=N\O
InChIInChI=1S/C58H115N17O10/c1-41(74-84)57(3,4)67-38-29-43(30-39-68-58(5,6)42(2)75-85)28-37-65-50(77)26-19-27-51(78)69-44(40-76)20-12-18-36-66-53(80)46(22-8-14-32-60)71-55(82)48(24-10-16-34-62)73-56(83)49(25-11-17-35-63)72-54(81)47(23-9-15-33-61)70-52(79)45(64)21-7-13-31-59/h40,43-49,67-68,84-85H,7-39,59-64H2,1-6H3,(H,65,77)(H,66,80)(H,69,78)(H,70,79)(H,71,82)(H,72,81)(H,73,83)/b74-41-,75-42-/t44-,45-,46-,47?,48?,49-/m0/s1
InChIKeyILVRPHQCPGZVBH-XLDGLWOBSA-N
MW1210.67 g/mol
LogP0.38
Rot. Bonds53

About N'-[(2S)-6-[[(2S)-6-amino-2-[[6-amino-2-[[(2S)-6-amino-2-[[6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1-oxohexan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide

N'-[(2S)-6-[[(2S)-6-amino-2-[[6-amino-2-[[(2S)-6-amino-2-[[6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1-oxohexan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide (PubChem CID 58695176) has the molecular formula C58H115N17O10 and a molecular weight of 1210.67 g/mol. Its IUPAC name is N'-[(2S)-6-[[(2S)-6-amino-2-[[6-amino-2-[[(2S)-6-amino-2-[[6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1-oxohexan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide.

Molecular Properties

Compound NameN'-[(2S)-6-[[(2S)-6-amino-2-[[6-amino-2-[[(2S)-6-amino-2-[[6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1-oxohexan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide
PubChem CID58695176
Molecular FormulaC58H115N17O10
Molecular Weight1210.67 g/mol
Exact Mass1209.90
IUPAC NameN'-[(2S)-6-[[(2S)-6-amino-2-[[6-amino-2-[[(2S)-6-amino-2-[[6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1-oxohexan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide
SMILESC/C(=N/O)C(C)(C)NCCC(CCNC(=O)CCCC(=O)N[C@H](C=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)C(CCCCN)NC(=O)[C@H](CCCCN)NC(=O)C(CCCCN)NC(=O)[C@@H](N)CCCCN)CCNC(C)(C)/C(C)=N\O
InChIInChI=1S/C58H115N17O10/c1-41(74-84)57(3,4)67-38-29-43(30-39-68-58(5,6)42(2)75-85)28-37-65-50(77)26-19-27-51(78)69-44(40-76)20-12-18-36-66-53(80)46(22-8-14-32-60)71-55(82)48(24-10-16-34-62)73-56(83)49(25-11-17-35-63)72-54(81)47(23-9-15-33-61)70-52(79)45(64)21-7-13-31-59/h40,43-49,67-68,84-85H,7-39,59-64H2,1-6H3,(H,65,77)(H,66,80)(H,69,78)(H,70,79)(H,71,82)(H,72,81)(H,73,83)/b74-41-,75-42-/t44-,45-,46-,47?,48?,49-/m0/s1
InChIKeyILVRPHQCPGZVBH-XLDGLWOBSA-N
XLogP0.38
TPSA466.13 Ų
H-Bond Donors17
H-Bond Acceptors20
Rotatable Bonds53
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001210.67
LogP ≤ 50.38
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-6-[[(2S)-6-amino-2-[[6-amino-2-[[(2S)-6-amino-2-[[6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1-oxohexan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-6-[[(2S)-6-amino-2-[[6-amino-2-[[(2S)-6-amino-2-[[6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1-oxohexan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide?
The IUPAC name of N'-[(2S)-6-[[(2S)-6-amino-2-[[6-amino-2-[[(2S)-6-amino-2-[[6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1-oxohexan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide (CID 58695176) is N'-[(2S)-6-[[(2S)-6-amino-2-[[6-amino-2-[[(2S)-6-amino-2-[[6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1-oxohexan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide.
What is the SMILES notation for N'-[(2S)-6-[[(2S)-6-amino-2-[[6-amino-2-[[(2S)-6-amino-2-[[6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1-oxohexan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide?
The canonical SMILES for N'-[(2S)-6-[[(2S)-6-amino-2-[[6-amino-2-[[(2S)-6-amino-2-[[6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1-oxohexan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide is C/C(=N/O)C(C)(C)NCCC(CCNC(=O)CCCC(=O)N[C@H](C=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)C(CCCCN)NC(=O)[C@H](CCCCN)NC(=O)C(CCCCN)NC(=O)[C@@H](N)CCCCN)CCNC(C)(C)/C(C)=N\O.
What is the InChIKey of N'-[(2S)-6-[[(2S)-6-amino-2-[[6-amino-2-[[(2S)-6-amino-2-[[6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1-oxohexan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide?
The InChIKey is ILVRPHQCPGZVBH-XLDGLWOBSA-N. The full InChI is InChI=1S/C58H115N17O10/c1-41(74-84)57(3,4)67-38-29-43(30-39-68-58(5,6)42(2)75-85)28-37-65-50(77)26-19-27-51(78)69-44(40-76)20-12-18-36-66-53(80)46(22-8-14-32-60)71-55(82)48(24-10-16-34-62)73-56(83)49(25-11-17-35-63)72-54(81)47(23-9-15-33-61)70-52(79)45(64)21-7-13-31-59/h40,43-49,67-68,84-85H,7-39,59-64H2,1-6H3,(H,65,77)(H,66,80)(H,69,78)(H,70,79)(H,71,82)(H,72,81)(H,73,83)/b74-41-,75-42-/t44-,45-,46-,47?,48?,49-/m0/s1.
What are the key properties of N'-[(2S)-6-[[(2S)-6-amino-2-[[6-amino-2-[[(2S)-6-amino-2-[[6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1-oxohexan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide?
N'-[(2S)-6-[[(2S)-6-amino-2-[[6-amino-2-[[(2S)-6-amino-2-[[6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1-oxohexan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide has a molecular weight of 1210.67 g/mol, XLogP of 0.38, 53 rotatable bonds, 17 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-6-[[(2S)-6-amino-2-[[6-amino-2-[[(2S)-6-amino-2-[[6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1-oxohexan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide is sourced from PubChem (CID 58695176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).