[(2R,3S,4R,5R,6S)-5-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl N-[3-[4-(3-aminopropylamino)butylamino]propyl]carbamate

C29H63N9O7 — CID 11411180

IUPAC[(2R,3S,4R,5R,6S)-5-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl N-[3-[4-(3-aminopropylamino)butylamino]propyl]carbamate
SMILESCO[C@H]1O[C@H](COC(=O)NCCCNCCCCNCCCN)[C@@H](O)[C@H](O)[C@H]1NC(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C29H63N9O7/c1-43-27-24(38-28(41)36-20-8-18-34-14-4-2-12-32-16-6-10-30)26(40)25(39)23(45-27)22-44-29(42)37-21-9-19-35-15-5-3-13-33-17-7-11-31/h23-27,32-35,39-40H,2-22,30-31H2,1H3,(H,37,42)(H2,36,38,41)/t23-,24-,25-,26-,27+/m1/s1
InChIKeyASHYPGDMCXGUQF-ACFIUOAZSA-N
MW649.88 g/mol
LogP-2.13
Rot. Bonds28

About [(2R,3S,4R,5R,6S)-5-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl N-[3-[4-(3-aminopropylamino)butylamino]propyl]carbamate

[(2R,3S,4R,5R,6S)-5-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl N-[3-[4-(3-aminopropylamino)butylamino]propyl]carbamate (PubChem CID 11411180) has the molecular formula C29H63N9O7 and a molecular weight of 649.88 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl N-[3-[4-(3-aminopropylamino)butylamino]propyl]carbamate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl N-[3-[4-(3-aminopropylamino)butylamino]propyl]carbamate
PubChem CID11411180
Molecular FormulaC29H63N9O7
Molecular Weight649.88 g/mol
Exact Mass649.49
IUPAC Name[(2R,3S,4R,5R,6S)-5-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl N-[3-[4-(3-aminopropylamino)butylamino]propyl]carbamate
SMILESCO[C@H]1O[C@H](COC(=O)NCCCNCCCCNCCCN)[C@@H](O)[C@H](O)[C@H]1NC(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C29H63N9O7/c1-43-27-24(38-28(41)36-20-8-18-34-14-4-2-12-32-16-6-10-30)26(40)25(39)23(45-27)22-44-29(42)37-21-9-19-35-15-5-3-13-33-17-7-11-31/h23-27,32-35,39-40H,2-22,30-31H2,1H3,(H,37,42)(H2,36,38,41)/t23-,24-,25-,26-,27+/m1/s1
InChIKeyASHYPGDMCXGUQF-ACFIUOAZSA-N
XLogP-2.13
TPSA238.54 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500649.88
LogP ≤ 5-2.13
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl N-[3-[4-(3-aminopropylamino)butylamino]propyl]carbamate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl N-[3-[4-(3-aminopropylamino)butylamino]propyl]carbamate (CID 11411180) is [(2R,3S,4R,5R,6S)-5-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl N-[3-[4-(3-aminopropylamino)butylamino]propyl]carbamate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl N-[3-[4-(3-aminopropylamino)butylamino]propyl]carbamate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl N-[3-[4-(3-aminopropylamino)butylamino]propyl]carbamate is CO[C@H]1O[C@H](COC(=O)NCCCNCCCCNCCCN)[C@@H](O)[C@H](O)[C@H]1NC(=O)NCCCNCCCCNCCCN.
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl N-[3-[4-(3-aminopropylamino)butylamino]propyl]carbamate?
The InChIKey is ASHYPGDMCXGUQF-ACFIUOAZSA-N. The full InChI is InChI=1S/C29H63N9O7/c1-43-27-24(38-28(41)36-20-8-18-34-14-4-2-12-32-16-6-10-30)26(40)25(39)23(45-27)22-44-29(42)37-21-9-19-35-15-5-3-13-33-17-7-11-31/h23-27,32-35,39-40H,2-22,30-31H2,1H3,(H,37,42)(H2,36,38,41)/t23-,24-,25-,26-,27+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl N-[3-[4-(3-aminopropylamino)butylamino]propyl]carbamate?
[(2R,3S,4R,5R,6S)-5-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl N-[3-[4-(3-aminopropylamino)butylamino]propyl]carbamate has a molecular weight of 649.88 g/mol, XLogP of -2.13, 28 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl N-[3-[4-(3-aminopropylamino)butylamino]propyl]carbamate is sourced from PubChem (CID 11411180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).