(2S)-2,6-diamino-N-[2-[[4-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]hexanamide

C30H44N8O6 — CID 10700716

IUPAC(2S)-2,6-diamino-N-[2-[[4-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]hexanamide
SMILESNCCCC[C@H](N)C(=O)NCCNc1ccc(NCCNC(=O)[C@@H](N)CCCCN)c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C30H44N8O6/c31-11-3-1-5-17(33)29(43)37-15-13-35-19-7-8-20(36-14-16-38-30(44)18(34)6-2-4-12-32)24-23(19)27(41)25-21(39)9-10-22(40)26(25)28(24)42/h7-10,17-18,35-36,39-40H,1-6,11-16,31-34H2,(H,37,43)(H,38,44)/t17-,18-/m0/s1
InChIKeyAZRNCSVMKZABML-ROUUACIJSA-N
MW612.73 g/mol
LogP-0.16
Rot. Bonds18

About (2S)-2,6-diamino-N-[2-[[4-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]hexanamide

(2S)-2,6-diamino-N-[2-[[4-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]hexanamide (PubChem CID 10700716) has the molecular formula C30H44N8O6 and a molecular weight of 612.73 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[2-[[4-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[2-[[4-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]hexanamide
PubChem CID10700716
Molecular FormulaC30H44N8O6
Molecular Weight612.73 g/mol
Exact Mass612.34
IUPAC Name(2S)-2,6-diamino-N-[2-[[4-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]hexanamide
SMILESNCCCC[C@H](N)C(=O)NCCNc1ccc(NCCNC(=O)[C@@H](N)CCCCN)c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C30H44N8O6/c31-11-3-1-5-17(33)29(43)37-15-13-35-19-7-8-20(36-14-16-38-30(44)18(34)6-2-4-12-32)24-23(19)27(41)25-21(39)9-10-22(40)26(25)28(24)42/h7-10,17-18,35-36,39-40H,1-6,11-16,31-34H2,(H,37,43)(H,38,44)/t17-,18-/m0/s1
InChIKeyAZRNCSVMKZABML-ROUUACIJSA-N
XLogP-0.16
TPSA260.94 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 5-0.16
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze (2S)-2,6-diamino-N-[2-[[4-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[2-[[4-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[2-[[4-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]hexanamide (CID 10700716) is (2S)-2,6-diamino-N-[2-[[4-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[2-[[4-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[2-[[4-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]hexanamide is NCCCC[C@H](N)C(=O)NCCNc1ccc(NCCNC(=O)[C@@H](N)CCCCN)c2c1C(=O)c1c(O)ccc(O)c1C2=O.
What is the InChIKey of (2S)-2,6-diamino-N-[2-[[4-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]hexanamide?
The InChIKey is AZRNCSVMKZABML-ROUUACIJSA-N. The full InChI is InChI=1S/C30H44N8O6/c31-11-3-1-5-17(33)29(43)37-15-13-35-19-7-8-20(36-14-16-38-30(44)18(34)6-2-4-12-32)24-23(19)27(41)25-21(39)9-10-22(40)26(25)28(24)42/h7-10,17-18,35-36,39-40H,1-6,11-16,31-34H2,(H,37,43)(H,38,44)/t17-,18-/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[2-[[4-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]hexanamide?
(2S)-2,6-diamino-N-[2-[[4-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]hexanamide has a molecular weight of 612.73 g/mol, XLogP of -0.16, 18 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[2-[[4-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]hexanamide is sourced from PubChem (CID 10700716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).