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

C30H38N8O4 — CID 122365252

IUPACmethyl (2S)-2-[[6-[[[(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-(dimethylamino)-2-pyridinyl]methylamino]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cn(Cc2ccccc2)cn1)NCc1cc(N(C)C)cc(CN[C@@H](Cc2cnc[nH]2)C(=O)OC)n1
InChIInChI=1S/C30H38N8O4/c1-37(2)26-10-23(15-32-27(29(39)41-3)12-22-14-31-19-34-22)36-24(11-26)16-33-28(30(40)42-4)13-25-18-38(20-35-25)17-21-8-6-5-7-9-21/h5-11,14,18-20,27-28,32-33H,12-13,15-17H2,1-4H3,(H,31,34)/t27-,28-/m0/s1
InChIKeyYDXRBWGDKONDEQ-NSOVKSMOSA-N
MW574.69 g/mol
LogP1.86
Rot. Bonds15

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

methyl (2S)-2-[[6-[[[(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-(dimethylamino)-2-pyridinyl]methylamino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 122365252) has the molecular formula C30H38N8O4 and a molecular weight of 574.69 g/mol. Its IUPAC name is methyl (2S)-2-[[6-[[[(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-(dimethylamino)-2-pyridinyl]methylamino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[6-[[[(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-(dimethylamino)-2-pyridinyl]methylamino]-3-(1H-imidazol-5-yl)propanoate
PubChem CID122365252
Molecular FormulaC30H38N8O4
Molecular Weight574.69 g/mol
Exact Mass574.30
IUPAC Namemethyl (2S)-2-[[6-[[[(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-(dimethylamino)-2-pyridinyl]methylamino]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cn(Cc2ccccc2)cn1)NCc1cc(N(C)C)cc(CN[C@@H](Cc2cnc[nH]2)C(=O)OC)n1
InChIInChI=1S/C30H38N8O4/c1-37(2)26-10-23(15-32-27(29(39)41-3)12-22-14-31-19-34-22)36-24(11-26)16-33-28(30(40)42-4)13-25-18-38(20-35-25)17-21-8-6-5-7-9-21/h5-11,14,18-20,27-28,32-33H,12-13,15-17H2,1-4H3,(H,31,34)/t27-,28-/m0/s1
InChIKeyYDXRBWGDKONDEQ-NSOVKSMOSA-N
XLogP1.86
TPSA139.29 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze methyl (2S)-2-[[6-[[[(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-(dimethylamino)-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-[[6-[[[(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-(dimethylamino)-2-pyridinyl]methylamino]-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[6-[[[(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-(dimethylamino)-2-pyridinyl]methylamino]-3-(1H-imidazol-5-yl)propanoate (CID 122365252) is methyl (2S)-2-[[6-[[[(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-(dimethylamino)-2-pyridinyl]methylamino]-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[6-[[[(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-(dimethylamino)-2-pyridinyl]methylamino]-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[6-[[[(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-(dimethylamino)-2-pyridinyl]methylamino]-3-(1H-imidazol-5-yl)propanoate is COC(=O)[C@H](Cc1cn(Cc2ccccc2)cn1)NCc1cc(N(C)C)cc(CN[C@@H](Cc2cnc[nH]2)C(=O)OC)n1.
What is the InChIKey of methyl (2S)-2-[[6-[[[(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-(dimethylamino)-2-pyridinyl]methylamino]-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is YDXRBWGDKONDEQ-NSOVKSMOSA-N. The full InChI is InChI=1S/C30H38N8O4/c1-37(2)26-10-23(15-32-27(29(39)41-3)12-22-14-31-19-34-22)36-24(11-26)16-33-28(30(40)42-4)13-25-18-38(20-35-25)17-21-8-6-5-7-9-21/h5-11,14,18-20,27-28,32-33H,12-13,15-17H2,1-4H3,(H,31,34)/t27-,28-/m0/s1.
What are the key properties of methyl (2S)-2-[[6-[[[(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-(dimethylamino)-2-pyridinyl]methylamino]-3-(1H-imidazol-5-yl)propanoate?
methyl (2S)-2-[[6-[[[(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-(dimethylamino)-2-pyridinyl]methylamino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 574.69 g/mol, XLogP of 1.86, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[6-[[[(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-(dimethylamino)-2-pyridinyl]methylamino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 122365252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).