methyl (3S)-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-(7-phenylmethoxynaphthalen-1-yl)phenyl]propanoate

C44H48N4O7 — CID 142583394

About methyl (3S)-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-(7-phenylmethoxynaphthalen-1-yl)phenyl]propanoate

methyl (3S)-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-(7-phenylmethoxynaphthalen-1-yl)phenyl]propanoate (PubChem CID 142583394) has the molecular formula C44H48N4O7 and a molecular weight of 744.89 g/mol. Its IUPAC name is methyl (3S)-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-(7-phenylmethoxynaphthalen-1-yl)phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-(7-phenylmethoxynaphthalen-1-yl)phenyl]propanoate
• PubChem CID: 142583394
• Molecular Formula: C44H48N4O7
• Molecular Weight: 744.89 g/mol
• Exact Mass: 744.35
• IUPAC Name: methyl (3S)-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-(7-phenylmethoxynaphthalen-1-yl)phenyl]propanoate
• SMILES: COC(=O)C[C@H](NC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2cccc3ccc(OCc4ccccc4)cc23)cc1
• InChI: InChI=1S/C44H48N4O7/c1-30-22-23-45-39(25-30)48(43(52)55-44(2,3)4)24-10-15-40(49)46-28-41(50)47-38(27-42(51)53-5)34-18-16-33(17-19-34)36-14-9-13-32-20-21-35(26-37(32)36)54-29-31-11-7-6-8-12-31/h6-9,11-14,16-23,25-26,38H,10,15,24,27-29H2,1-5H3,(H,46,49)(H,47,50)/t38-/m0/s1
• InChIKey: OHFVZVXEAGWVTI-LHEWISCISA-N
• XLogP: 7.85
• TPSA: 136.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.89
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-(7-phenylmethoxynaphthalen-1-yl)phenyl]propanoate?

The IUPAC name of methyl (3S)-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-(7-phenylmethoxynaphthalen-1-yl)phenyl]propanoate (CID 142583394) is methyl (3S)-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-(7-phenylmethoxynaphthalen-1-yl)phenyl]propanoate.

What is the SMILES notation for methyl (3S)-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-(7-phenylmethoxynaphthalen-1-yl)phenyl]propanoate?

The canonical SMILES for methyl (3S)-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-(7-phenylmethoxynaphthalen-1-yl)phenyl]propanoate is COC(=O)C[C@H](NC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2cccc3ccc(OCc4ccccc4)cc23)cc1.

What is the InChIKey of methyl (3S)-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-(7-phenylmethoxynaphthalen-1-yl)phenyl]propanoate?

The InChIKey is OHFVZVXEAGWVTI-LHEWISCISA-N. The full InChI is InChI=1S/C44H48N4O7/c1-30-22-23-45-39(25-30)48(43(52)55-44(2,3)4)24-10-15-40(49)46-28-41(50)47-38(27-42(51)53-5)34-18-16-33(17-19-34)36-14-9-13-32-20-21-35(26-37(32)36)54-29-31-11-7-6-8-12-31/h6-9,11-14,16-23,25-26,38H,10,15,24,27-29H2,1-5H3,(H,46,49)(H,47,50)/t38-/m0/s1.

What are the key properties of methyl (3S)-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-(7-phenylmethoxynaphthalen-1-yl)phenyl]propanoate?

methyl (3S)-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-(7-phenylmethoxynaphthalen-1-yl)phenyl]propanoate has a molecular weight of 744.89 g/mol, XLogP of 7.85, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-(7-phenylmethoxynaphthalen-1-yl)phenyl]propanoate is sourced from PubChem (CID 142583394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).