(2S)-2,6-diamino-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]hexanamide

C46H94N8O15 — CID 86675712

IUPAC(2S)-2,6-diamino-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]hexanamide
SMILESNCCCC[C@H](N)C(=O)NCCCOCCOCCOCCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C46H94N8O15/c47-13-3-1-9-41(49)45(57)53-17-7-21-61-27-33-65-31-25-59-19-5-15-51-43(55)11-23-63-29-35-67-37-39-69-40-38-68-36-30-64-24-12-44(56)52-16-6-20-60-26-32-66-34-28-62-22-8-18-54-46(58)42(50)10-2-4-14-48/h41-42H,1-40,47-50H2,(H,51,55)(H,52,56)(H,53,57)(H,54,58)/t41-,42-/m0/s1
InChIKeyIXPNELVVWRMWJI-COCZKOEFSA-N
MW999.30 g/mol
LogP-1.11
Rot. Bonds56

About (2S)-2,6-diamino-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]hexanamide

(2S)-2,6-diamino-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]hexanamide (PubChem CID 86675712) has the molecular formula C46H94N8O15 and a molecular weight of 999.30 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]hexanamide
PubChem CID86675712
Molecular FormulaC46H94N8O15
Molecular Weight999.30 g/mol
Exact Mass998.68
IUPAC Name(2S)-2,6-diamino-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]hexanamide
SMILESNCCCC[C@H](N)C(=O)NCCCOCCOCCOCCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C46H94N8O15/c47-13-3-1-9-41(49)45(57)53-17-7-21-61-27-33-65-31-25-59-19-5-15-51-43(55)11-23-63-29-35-67-37-39-69-40-38-68-36-30-64-24-12-44(56)52-16-6-20-60-26-32-66-34-28-62-22-8-18-54-46(58)42(50)10-2-4-14-48/h41-42H,1-40,47-50H2,(H,51,55)(H,52,56)(H,53,57)(H,54,58)/t41-,42-/m0/s1
InChIKeyIXPNELVVWRMWJI-COCZKOEFSA-N
XLogP-1.11
TPSA322.01 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds56
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.30
LogP ≤ 5-1.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2,6-diamino-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]hexanamide with MolForge

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Related Compounds

(2S)-2,5-diamino-N-[3-[2-[2-[2-[2-[3-[[(2S)-2,5-diaminopentanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]pentanamide
CID 138616287
(2S)-2,6-diamino-N-[2-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]hexanamide
CID 89285381
(2S)-2,6-diamino-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]hexanamide
CID 141222319
2-amino-N'-[2-(2-aminoethylamino)ethyl]-N-[3-(2-methoxyethoxy)propyl]pentanediamide
CID 155773621
(2S)-2,6-diamino-N-[2-(2-propoxyethoxy)ethyl]hexanamide
CID 58954613
N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-ethoxypropanamide
CID 140926568
(2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide
CID 100984594
2,6-diamino-N-[10-(2,6-diaminohexanoylamino)decyl]hexanamide
CID 4011235
(2S)-2,6-diamino-N-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]hexanamide
CID 57079658
(2S)-2,6-diamino-N-[4-(4-aminobutylamino)butyl]hexanamide
CID 11022527
4-amino-N-[3-(2-methoxyethoxy)propyl]butanamide;hydrochloride
CID 119273607
(4S)-4-amino-5-[[6-[[(2S)-6-amino-1-[3-[4-[3-[[(2S)-6-amino-2-[6-[[(2S)-2-amino-4-carboxybutanoyl]amino]hexanoylamino]hexanoyl]amino]propoxy]butoxy]propylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid
CID 127026180

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]hexanamide (CID 86675712) is (2S)-2,6-diamino-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]hexanamide is NCCCC[C@H](N)C(=O)NCCCOCCOCCOCCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](N)CCCCN.
What is the InChIKey of (2S)-2,6-diamino-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]hexanamide?
The InChIKey is IXPNELVVWRMWJI-COCZKOEFSA-N. The full InChI is InChI=1S/C46H94N8O15/c47-13-3-1-9-41(49)45(57)53-17-7-21-61-27-33-65-31-25-59-19-5-15-51-43(55)11-23-63-29-35-67-37-39-69-40-38-68-36-30-64-24-12-44(56)52-16-6-20-60-26-32-66-34-28-62-22-8-18-54-46(58)42(50)10-2-4-14-48/h41-42H,1-40,47-50H2,(H,51,55)(H,52,56)(H,53,57)(H,54,58)/t41-,42-/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]hexanamide?
(2S)-2,6-diamino-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]hexanamide has a molecular weight of 999.30 g/mol, XLogP of -1.11, 56 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]hexanamide is sourced from PubChem (CID 86675712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).