N-[3-[4-(dibenzylamino)butylamino]propyl]-N'-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]butanediamide

C34H45N5O6 — CID 122180122

IUPACN-[3-[4-(dibenzylamino)butylamino]propyl]-N'-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]butanediamide
SMILESO=C(CCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)NCCCNCCCCN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C34H45N5O6/c40-26-31(34(43)29-14-16-30(17-15-29)39(44)45)37-33(42)19-18-32(41)36-22-9-21-35-20-7-8-23-38(24-27-10-3-1-4-11-27)25-28-12-5-2-6-13-28/h1-6,10-17,31,34-35,40,43H,7-9,18-26H2,(H,36,41)(H,37,42)/t31-,34-/m1/s1
InChIKeyNSRMBSSIRRRDFQ-QIKUIUABSA-N
MW619.76 g/mol
LogP3.46
Rot. Bonds21

About N-[3-[4-(dibenzylamino)butylamino]propyl]-N'-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]butanediamide

N-[3-[4-(dibenzylamino)butylamino]propyl]-N'-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]butanediamide (PubChem CID 122180122) has the molecular formula C34H45N5O6 and a molecular weight of 619.76 g/mol. Its IUPAC name is N-[3-[4-(dibenzylamino)butylamino]propyl]-N'-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]butanediamide.

Molecular Properties

Compound NameN-[3-[4-(dibenzylamino)butylamino]propyl]-N'-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]butanediamide
PubChem CID122180122
Molecular FormulaC34H45N5O6
Molecular Weight619.76 g/mol
Exact Mass619.34
IUPAC NameN-[3-[4-(dibenzylamino)butylamino]propyl]-N'-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]butanediamide
SMILESO=C(CCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)NCCCNCCCCN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C34H45N5O6/c40-26-31(34(43)29-14-16-30(17-15-29)39(44)45)37-33(42)19-18-32(41)36-22-9-21-35-20-7-8-23-38(24-27-10-3-1-4-11-27)25-28-12-5-2-6-13-28/h1-6,10-17,31,34-35,40,43H,7-9,18-26H2,(H,36,41)(H,37,42)/t31-,34-/m1/s1
InChIKeyNSRMBSSIRRRDFQ-QIKUIUABSA-N
XLogP3.46
TPSA157.07 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.76
LogP ≤ 53.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(dibenzylamino)butylamino]propyl]-N'-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]butanediamide?
The IUPAC name of N-[3-[4-(dibenzylamino)butylamino]propyl]-N'-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]butanediamide (CID 122180122) is N-[3-[4-(dibenzylamino)butylamino]propyl]-N'-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]butanediamide.
What is the SMILES notation for N-[3-[4-(dibenzylamino)butylamino]propyl]-N'-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]butanediamide?
The canonical SMILES for N-[3-[4-(dibenzylamino)butylamino]propyl]-N'-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]butanediamide is O=C(CCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)NCCCNCCCCN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N-[3-[4-(dibenzylamino)butylamino]propyl]-N'-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]butanediamide?
The InChIKey is NSRMBSSIRRRDFQ-QIKUIUABSA-N. The full InChI is InChI=1S/C34H45N5O6/c40-26-31(34(43)29-14-16-30(17-15-29)39(44)45)37-33(42)19-18-32(41)36-22-9-21-35-20-7-8-23-38(24-27-10-3-1-4-11-27)25-28-12-5-2-6-13-28/h1-6,10-17,31,34-35,40,43H,7-9,18-26H2,(H,36,41)(H,37,42)/t31-,34-/m1/s1.
What are the key properties of N-[3-[4-(dibenzylamino)butylamino]propyl]-N'-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]butanediamide?
N-[3-[4-(dibenzylamino)butylamino]propyl]-N'-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]butanediamide has a molecular weight of 619.76 g/mol, XLogP of 3.46, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(dibenzylamino)butylamino]propyl]-N'-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]butanediamide is sourced from PubChem (CID 122180122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).