N-[6-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxyhexyl]-1,10-phenanthroline-4-carboxamide

C31H45N7O7 — CID 3013639

IUPACN-[6-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxyhexyl]-1,10-phenanthroline-4-carboxamide
SMILESNC[C@H]1O[C@H](O[C@H]2[C@H](OCCCCCCNC(=O)c3ccnc4c3ccc3cccnc34)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H45N7O7/c32-15-21-26(40)27(41)22(35)31(44-21)45-28-20(34)14-19(33)25(39)29(28)43-13-4-2-1-3-10-38-30(42)18-9-12-37-24-17(18)8-7-16-6-5-11-36-23(16)24/h5-9,11-12,19-22,25-29,31,39-41H,1-4,10,13-15,32-35H2,(H,38,42)/t19-,20+,21-,22-,25+,26-,27-,28-,29-,31-/m1/s1
InChIKeyATEAUAZWGSLDGL-AGCHGEGHSA-N
MW627.74 g/mol
LogP-1.00
Rot. Bonds12

About N-[6-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxyhexyl]-1,10-phenanthroline-4-carboxamide

N-[6-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxyhexyl]-1,10-phenanthroline-4-carboxamide (PubChem CID 3013639) has the molecular formula C31H45N7O7 and a molecular weight of 627.74 g/mol. Its IUPAC name is N-[6-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxyhexyl]-1,10-phenanthroline-4-carboxamide.

Molecular Properties

Compound NameN-[6-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxyhexyl]-1,10-phenanthroline-4-carboxamide
PubChem CID3013639
Molecular FormulaC31H45N7O7
Molecular Weight627.74 g/mol
Exact Mass627.34
IUPAC NameN-[6-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxyhexyl]-1,10-phenanthroline-4-carboxamide
SMILESNC[C@H]1O[C@H](O[C@H]2[C@H](OCCCCCCNC(=O)c3ccnc4c3ccc3cccnc34)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H45N7O7/c32-15-21-26(40)27(41)22(35)31(44-21)45-28-20(34)14-19(33)25(39)29(28)43-13-4-2-1-3-10-38-30(42)18-9-12-37-24-17(18)8-7-16-6-5-11-36-23(16)24/h5-9,11-12,19-22,25-29,31,39-41H,1-4,10,13-15,32-35H2,(H,38,42)/t19-,20+,21-,22-,25+,26-,27-,28-,29-,31-/m1/s1
InChIKeyATEAUAZWGSLDGL-AGCHGEGHSA-N
XLogP-1.00
TPSA247.34 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500627.74
LogP ≤ 5-1.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-[6-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxyhexyl]-1,10-phenanthroline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxyhexyl]-1,10-phenanthroline-4-carboxamide?
The IUPAC name of N-[6-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxyhexyl]-1,10-phenanthroline-4-carboxamide (CID 3013639) is N-[6-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxyhexyl]-1,10-phenanthroline-4-carboxamide.
What is the SMILES notation for N-[6-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxyhexyl]-1,10-phenanthroline-4-carboxamide?
The canonical SMILES for N-[6-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxyhexyl]-1,10-phenanthroline-4-carboxamide is NC[C@H]1O[C@H](O[C@H]2[C@H](OCCCCCCNC(=O)c3ccnc4c3ccc3cccnc34)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[6-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxyhexyl]-1,10-phenanthroline-4-carboxamide?
The InChIKey is ATEAUAZWGSLDGL-AGCHGEGHSA-N. The full InChI is InChI=1S/C31H45N7O7/c32-15-21-26(40)27(41)22(35)31(44-21)45-28-20(34)14-19(33)25(39)29(28)43-13-4-2-1-3-10-38-30(42)18-9-12-37-24-17(18)8-7-16-6-5-11-36-23(16)24/h5-9,11-12,19-22,25-29,31,39-41H,1-4,10,13-15,32-35H2,(H,38,42)/t19-,20+,21-,22-,25+,26-,27-,28-,29-,31-/m1/s1.
What are the key properties of N-[6-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxyhexyl]-1,10-phenanthroline-4-carboxamide?
N-[6-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxyhexyl]-1,10-phenanthroline-4-carboxamide has a molecular weight of 627.74 g/mol, XLogP of -1.00, 12 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxyhexyl]-1,10-phenanthroline-4-carboxamide is sourced from PubChem (CID 3013639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).