(2S)-2,6-diamino-N-[3-[[6-[3-[[(2S)-2,6-diaminohexanoyl]amino]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]hexanamide

C32H44N8O6 — CID 25107498

IUPAC(2S)-2,6-diamino-N-[3-[[6-[3-[[(2S)-2,6-diaminohexanoyl]amino]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]hexanamide
SMILESNCCCC[C@H](N)C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCNC(=O)[C@@H](N)CCCCN)cc1C2=O
InChIInChI=1S/C32H44N8O6/c33-13-3-1-5-25(35)31(45)37-15-11-27(41)39-19-7-9-21-23(17-19)29(43)22-10-8-20(18-24(22)30(21)44)40-28(42)12-16-38-32(46)26(36)6-2-4-14-34/h7-10,17-18,25-26H,1-6,11-16,33-36H2,(H,37,45)(H,38,46)(H,39,41)(H,40,42)/t25-,26-/m0/s1
InChIKeyLLWCZKJYRRFFEA-UIOOFZCWSA-N
MW636.75 g/mol
LogP0.26
Rot. Bonds18

About (2S)-2,6-diamino-N-[3-[[6-[3-[[(2S)-2,6-diaminohexanoyl]amino]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]hexanamide

(2S)-2,6-diamino-N-[3-[[6-[3-[[(2S)-2,6-diaminohexanoyl]amino]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]hexanamide (PubChem CID 25107498) has the molecular formula C32H44N8O6 and a molecular weight of 636.75 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[3-[[6-[3-[[(2S)-2,6-diaminohexanoyl]amino]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[3-[[6-[3-[[(2S)-2,6-diaminohexanoyl]amino]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]hexanamide
PubChem CID25107498
Molecular FormulaC32H44N8O6
Molecular Weight636.75 g/mol
Exact Mass636.34
IUPAC Name(2S)-2,6-diamino-N-[3-[[6-[3-[[(2S)-2,6-diaminohexanoyl]amino]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]hexanamide
SMILESNCCCC[C@H](N)C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCNC(=O)[C@@H](N)CCCCN)cc1C2=O
InChIInChI=1S/C32H44N8O6/c33-13-3-1-5-25(35)31(45)37-15-11-27(41)39-19-7-9-21-23(17-19)29(43)22-10-8-20(18-24(22)30(21)44)40-28(42)12-16-38-32(46)26(36)6-2-4-14-34/h7-10,17-18,25-26H,1-6,11-16,33-36H2,(H,37,45)(H,38,46)(H,39,41)(H,40,42)/t25-,26-/m0/s1
InChIKeyLLWCZKJYRRFFEA-UIOOFZCWSA-N
XLogP0.26
TPSA254.62 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.75
LogP ≤ 50.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2,6-diamino-N-[3-[[6-[3-[[(2S)-2,6-diaminohexanoyl]amino]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]hexanamide with MolForge

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

Launch Full Analysis

Related Compounds

2,4-diamino-N-[2-[[6-[[2-(2,4-diaminobutanoylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]butanamide
CID 127031661
2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide
CID 58984407
2,3-diamino-N-[2-[[6-[[2-(2,3-diaminopropanoylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]propanamide
CID 127030866
(2S)-2,6-diamino-N-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]hexanamide
CID 57079658
3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;dihydrochloride
CID 87503662
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
3-(2,6-diaminohexanoylamino)propanoate;dihydrochloride
CID 18763805
3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;oxalic acid
CID 87503030
N-(3-bromophenyl)-N'-[2-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]heptanediamide
CID 91971301
(2S)-2,6-diamino-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide
CID 131743165
2,5-diamino-N-(5-methyl-7-oxo-8H-naphthalen-2-yl)pentanamide
CID 139211300

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[3-[[6-[3-[[(2S)-2,6-diaminohexanoyl]amino]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]hexanamide?
The IUPAC name of (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) is (2S)-2,6-diamino-N-[3-[[6-[3-[[(2S)-2,6-diaminohexanoyl]amino]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[3-[[6-[3-[[(2S)-2,6-diaminohexanoyl]amino]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[3-[[6-[3-[[(2S)-2,6-diaminohexanoyl]amino]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]hexanamide is NCCCC[C@H](N)C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCNC(=O)[C@@H](N)CCCCN)cc1C2=O.
What is the InChIKey of (2S)-2,6-diamino-N-[3-[[6-[3-[[(2S)-2,6-diaminohexanoyl]amino]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]hexanamide?
The InChIKey is LLWCZKJYRRFFEA-UIOOFZCWSA-N. The full InChI is InChI=1S/C32H44N8O6/c33-13-3-1-5-25(35)31(45)37-15-11-27(41)39-19-7-9-21-23(17-19)29(43)22-10-8-20(18-24(22)30(21)44)40-28(42)12-16-38-32(46)26(36)6-2-4-14-34/h7-10,17-18,25-26H,1-6,11-16,33-36H2,(H,37,45)(H,38,46)(H,39,41)(H,40,42)/t25-,26-/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[3-[[6-[3-[[(2S)-2,6-diaminohexanoyl]amino]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]hexanamide?
(2S)-2,6-diamino-N-[3-[[6-[3-[[(2S)-2,6-diaminohexanoyl]amino]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]hexanamide has a molecular weight of 636.75 g/mol, XLogP of 0.26, 18 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[3-[[6-[3-[[(2S)-2,6-diaminohexanoyl]amino]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]hexanamide is sourced from PubChem (CID 25107498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).