methyl (3S)-3-[4-(5-hydroxynaphthalen-1-yl)phenyl]-3-[[2-[4-[[4-methyl-5-[(1S)-2-methylcyclopropyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoylamino]acetyl]amino]propanoate

C41H48N4O7 — CID 163846163

IUPACmethyl (3S)-3-[4-(5-hydroxynaphthalen-1-yl)phenyl]-3-[[2-[4-[[4-methyl-5-[(1S)-2-methylcyclopropyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoylamino]acetyl]amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)c([C@H]2CC2C)cn1)c1ccc(-c2cccc3c(O)cccc23)cc1
InChIInChI=1S/C41H48N4O7/c1-25-20-32(25)33-23-42-36(21-26(33)2)45(40(50)52-41(3,4)5)19-9-14-37(47)43-24-38(48)44-34(22-39(49)51-6)28-17-15-27(16-18-28)29-10-7-12-31-30(29)11-8-13-35(31)46/h7-8,10-13,15-18,21,23,25,32,34,46H,9,14,19-20,22,24H2,1-6H3,(H,43,47)(H,44,48)/t25?,32-,34-/m0/s1
InChIKeyOQIWDXZSHPZPBU-SUBUUTLWSA-N
MW708.86 g/mol
LogP7.10
Rot. Bonds13

About methyl (3S)-3-[4-(5-hydroxynaphthalen-1-yl)phenyl]-3-[[2-[4-[[4-methyl-5-[(1S)-2-methylcyclopropyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoylamino]acetyl]amino]propanoate

methyl (3S)-3-[4-(5-hydroxynaphthalen-1-yl)phenyl]-3-[[2-[4-[[4-methyl-5-[(1S)-2-methylcyclopropyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoylamino]acetyl]amino]propanoate (PubChem CID 163846163) has the molecular formula C41H48N4O7 and a molecular weight of 708.86 g/mol. Its IUPAC name is methyl (3S)-3-[4-(5-hydroxynaphthalen-1-yl)phenyl]-3-[[2-[4-[[4-methyl-5-[(1S)-2-methylcyclopropyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoylamino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[4-(5-hydroxynaphthalen-1-yl)phenyl]-3-[[2-[4-[[4-methyl-5-[(1S)-2-methylcyclopropyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoylamino]acetyl]amino]propanoate
PubChem CID163846163
Molecular FormulaC41H48N4O7
Molecular Weight708.86 g/mol
Exact Mass708.35
IUPAC Namemethyl (3S)-3-[4-(5-hydroxynaphthalen-1-yl)phenyl]-3-[[2-[4-[[4-methyl-5-[(1S)-2-methylcyclopropyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoylamino]acetyl]amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)c([C@H]2CC2C)cn1)c1ccc(-c2cccc3c(O)cccc23)cc1
InChIInChI=1S/C41H48N4O7/c1-25-20-32(25)33-23-42-36(21-26(33)2)45(40(50)52-41(3,4)5)19-9-14-37(47)43-24-38(48)44-34(22-39(49)51-6)28-17-15-27(16-18-28)29-10-7-12-31-30(29)11-8-13-35(31)46/h7-8,10-13,15-18,21,23,25,32,34,46H,9,14,19-20,22,24H2,1-6H3,(H,43,47)(H,44,48)/t25?,32-,34-/m0/s1
InChIKeyOQIWDXZSHPZPBU-SUBUUTLWSA-N
XLogP7.10
TPSA147.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.86
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl (3S)-3-[4-(5-hydroxynaphthalen-1-yl)phenyl]-3-[[2-[4-[[4-methyl-5-[(1S)-2-methylcyclopropyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoylamino]acetyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[4-(5-hydroxynaphthalen-1-yl)phenyl]-3-[[2-[4-[[4-methyl-5-[(1S)-2-methylcyclopropyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoylamino]acetyl]amino]propanoate?
The IUPAC name of methyl (3S)-3-[4-(5-hydroxynaphthalen-1-yl)phenyl]-3-[[2-[4-[[4-methyl-5-[(1S)-2-methylcyclopropyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoylamino]acetyl]amino]propanoate (CID 163846163) is methyl (3S)-3-[4-(5-hydroxynaphthalen-1-yl)phenyl]-3-[[2-[4-[[4-methyl-5-[(1S)-2-methylcyclopropyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoylamino]acetyl]amino]propanoate.
What is the SMILES notation for methyl (3S)-3-[4-(5-hydroxynaphthalen-1-yl)phenyl]-3-[[2-[4-[[4-methyl-5-[(1S)-2-methylcyclopropyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoylamino]acetyl]amino]propanoate?
The canonical SMILES for methyl (3S)-3-[4-(5-hydroxynaphthalen-1-yl)phenyl]-3-[[2-[4-[[4-methyl-5-[(1S)-2-methylcyclopropyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoylamino]acetyl]amino]propanoate is COC(=O)C[C@H](NC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)c([C@H]2CC2C)cn1)c1ccc(-c2cccc3c(O)cccc23)cc1.
What is the InChIKey of methyl (3S)-3-[4-(5-hydroxynaphthalen-1-yl)phenyl]-3-[[2-[4-[[4-methyl-5-[(1S)-2-methylcyclopropyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoylamino]acetyl]amino]propanoate?
The InChIKey is OQIWDXZSHPZPBU-SUBUUTLWSA-N. The full InChI is InChI=1S/C41H48N4O7/c1-25-20-32(25)33-23-42-36(21-26(33)2)45(40(50)52-41(3,4)5)19-9-14-37(47)43-24-38(48)44-34(22-39(49)51-6)28-17-15-27(16-18-28)29-10-7-12-31-30(29)11-8-13-35(31)46/h7-8,10-13,15-18,21,23,25,32,34,46H,9,14,19-20,22,24H2,1-6H3,(H,43,47)(H,44,48)/t25?,32-,34-/m0/s1.
What are the key properties of methyl (3S)-3-[4-(5-hydroxynaphthalen-1-yl)phenyl]-3-[[2-[4-[[4-methyl-5-[(1S)-2-methylcyclopropyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoylamino]acetyl]amino]propanoate?
methyl (3S)-3-[4-(5-hydroxynaphthalen-1-yl)phenyl]-3-[[2-[4-[[4-methyl-5-[(1S)-2-methylcyclopropyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoylamino]acetyl]amino]propanoate has a molecular weight of 708.86 g/mol, XLogP of 7.10, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[4-(5-hydroxynaphthalen-1-yl)phenyl]-3-[[2-[4-[[4-methyl-5-[(1S)-2-methylcyclopropyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoylamino]acetyl]amino]propanoate is sourced from PubChem (CID 163846163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).