methyl (2S)-2-[[4-(dimethylamino)-6-[[[(2S)-1-methoxy-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]methylamino]-3-(1H-imidazol-5-yl)propanoate

C24H34N8O4 — CID 122185654

IUPACmethyl (2S)-2-[[4-(dimethylamino)-6-[[[(2S)-1-methoxy-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]methylamino]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cn(C)cn1)NCc1cc(N(C)C)cc(CN[C@@H](Cc2cnc[nH]2)C(=O)OC)n1
InChIInChI=1S/C24H34N8O4/c1-31(2)20-6-17(11-26-21(23(33)35-4)8-16-10-25-14-28-16)30-18(7-20)12-27-22(24(34)36-5)9-19-13-32(3)15-29-19/h6-7,10,13-15,21-22,26-27H,8-9,11-12H2,1-5H3,(H,25,28)/t21-,22-/m0/s1
InChIKeyGRIXYYXHNFBWHL-VXKWHMMOSA-N
MW498.59 g/mol
LogP0.35
Rot. Bonds13

About methyl (2S)-2-[[4-(dimethylamino)-6-[[[(2S)-1-methoxy-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]methylamino]-3-(1H-imidazol-5-yl)propanoate

methyl (2S)-2-[[4-(dimethylamino)-6-[[[(2S)-1-methoxy-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]methylamino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 122185654) has the molecular formula C24H34N8O4 and a molecular weight of 498.59 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(dimethylamino)-6-[[[(2S)-1-methoxy-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]methylamino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(dimethylamino)-6-[[[(2S)-1-methoxy-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]methylamino]-3-(1H-imidazol-5-yl)propanoate
PubChem CID122185654
Molecular FormulaC24H34N8O4
Molecular Weight498.59 g/mol
Exact Mass498.27
IUPAC Namemethyl (2S)-2-[[4-(dimethylamino)-6-[[[(2S)-1-methoxy-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]methylamino]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cn(C)cn1)NCc1cc(N(C)C)cc(CN[C@@H](Cc2cnc[nH]2)C(=O)OC)n1
InChIInChI=1S/C24H34N8O4/c1-31(2)20-6-17(11-26-21(23(33)35-4)8-16-10-25-14-28-16)30-18(7-20)12-27-22(24(34)36-5)9-19-13-32(3)15-29-19/h6-7,10,13-15,21-22,26-27H,8-9,11-12H2,1-5H3,(H,25,28)/t21-,22-/m0/s1
InChIKeyGRIXYYXHNFBWHL-VXKWHMMOSA-N
XLogP0.35
TPSA139.29 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze methyl (2S)-2-[[4-(dimethylamino)-6-[[[(2S)-1-methoxy-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]methylamino]-3-(1H-imidazol-5-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(dimethylamino)-6-[[[(2S)-1-methoxy-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]methylamino]-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[4-(dimethylamino)-6-[[[(2S)-1-methoxy-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]methylamino]-3-(1H-imidazol-5-yl)propanoate (CID 122185654) is methyl (2S)-2-[[4-(dimethylamino)-6-[[[(2S)-1-methoxy-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]methylamino]-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(dimethylamino)-6-[[[(2S)-1-methoxy-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]methylamino]-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[4-(dimethylamino)-6-[[[(2S)-1-methoxy-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]methylamino]-3-(1H-imidazol-5-yl)propanoate is COC(=O)[C@H](Cc1cn(C)cn1)NCc1cc(N(C)C)cc(CN[C@@H](Cc2cnc[nH]2)C(=O)OC)n1.
What is the InChIKey of methyl (2S)-2-[[4-(dimethylamino)-6-[[[(2S)-1-methoxy-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]methylamino]-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is GRIXYYXHNFBWHL-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H34N8O4/c1-31(2)20-6-17(11-26-21(23(33)35-4)8-16-10-25-14-28-16)30-18(7-20)12-27-22(24(34)36-5)9-19-13-32(3)15-29-19/h6-7,10,13-15,21-22,26-27H,8-9,11-12H2,1-5H3,(H,25,28)/t21-,22-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(dimethylamino)-6-[[[(2S)-1-methoxy-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]methylamino]-3-(1H-imidazol-5-yl)propanoate?
methyl (2S)-2-[[4-(dimethylamino)-6-[[[(2S)-1-methoxy-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]methylamino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 498.59 g/mol, XLogP of 0.35, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(dimethylamino)-6-[[[(2S)-1-methoxy-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]methylamino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 122185654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).