2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide

C30H56N10O4 — CID 58984407

IUPAC2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide
SMILESNCCCCC(N)C(=O)NCCCCC(N)C(=O)Nc1ccc(NC(=O)C(N)CCCCNC(=O)C(N)CCCCN)cc1
InChIInChI=1S/C30H56N10O4/c31-17-5-1-9-23(33)27(41)37-19-7-3-11-25(35)29(43)39-21-13-15-22(16-14-21)40-30(44)26(36)12-4-8-20-38-28(42)24(34)10-2-6-18-32/h13-16,23-26H,1-12,17-20,31-36H2,(H,37,41)(H,38,42)(H,39,43)(H,40,44)
InChIKeyLDZLCTADKFWPIT-UHFFFAOYSA-N
MW620.84 g/mol
LogP-0.30
Rot. Bonds24

About 2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide

2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide (PubChem CID 58984407) has the molecular formula C30H56N10O4 and a molecular weight of 620.84 g/mol. Its IUPAC name is 2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide.

Molecular Properties

Compound Name2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide
PubChem CID58984407
Molecular FormulaC30H56N10O4
Molecular Weight620.84 g/mol
Exact Mass620.45
IUPAC Name2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide
SMILESNCCCCC(N)C(=O)NCCCCC(N)C(=O)Nc1ccc(NC(=O)C(N)CCCCNC(=O)C(N)CCCCN)cc1
InChIInChI=1S/C30H56N10O4/c31-17-5-1-9-23(33)27(41)37-19-7-3-11-25(35)29(43)39-21-13-15-22(16-14-21)40-30(44)26(36)12-4-8-20-38-28(42)24(34)10-2-6-18-32/h13-16,23-26H,1-12,17-20,31-36H2,(H,37,41)(H,38,42)(H,39,43)(H,40,44)
InChIKeyLDZLCTADKFWPIT-UHFFFAOYSA-N
XLogP-0.30
TPSA272.52 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.84
LogP ≤ 5-0.30
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2,6-diamino-N-[10-(2,6-diaminohexanoylamino)decyl]hexanamide
CID 4011235
(2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide
CID 100984594
(2S)-2,6-diamino-N-[4-(4-aminobutylamino)butyl]hexanamide
CID 11022527
(2S)-2,6-diamino-N-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]hexanamide
CID 57079658
(2S)-2,6-diamino-N-[(5S)-5-amino-6-oxoheptyl]hexanamide
CID 89285466
(2R)-2,6-diamino-N-(4-nitrophenyl)hexanamide
CID 25200925
(2R)-2,6-diamino-N-dodecylhexanamide
CID 10663029
(2S)-2,6-diamino-N-hexadecylhexanamide
CID 10595298
2,6-diamino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]hexanamide
CID 23400695
(2S)-2,6-diamino-N-[3-[[6-[3-[[(2S)-2,6-diaminohexanoyl]amino]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]hexanamide
CID 25107498
2,6-diamino-N-(4-methoxy-3-methylphenyl)hexanamide
CID 123418286
(2R)-6-amino-N-(4-nitrophenyl)-2-(2-oxopropyl)hexanamide;tert-butyl N-[(5S)-5-amino-6-(4-nitroanilino)-6-oxohexyl]carbamate;tert-butyl N-[(5R)-5-[(4-nitrophenyl)carbamoyl]-7-oxooctyl]carbamate
CID 161324461

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide?
The IUPAC name of 2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide (CID 58984407) is 2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide.
What is the SMILES notation for 2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide?
The canonical SMILES for 2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide is NCCCCC(N)C(=O)NCCCCC(N)C(=O)Nc1ccc(NC(=O)C(N)CCCCNC(=O)C(N)CCCCN)cc1.
What is the InChIKey of 2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide?
The InChIKey is LDZLCTADKFWPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56N10O4/c31-17-5-1-9-23(33)27(41)37-19-7-3-11-25(35)29(43)39-21-13-15-22(16-14-21)40-30(44)26(36)12-4-8-20-38-28(42)24(34)10-2-6-18-32/h13-16,23-26H,1-12,17-20,31-36H2,(H,37,41)(H,38,42)(H,39,43)(H,40,44).
What are the key properties of 2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide?
2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide has a molecular weight of 620.84 g/mol, XLogP of -0.30, 24 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide is sourced from PubChem (CID 58984407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).