methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate

C40H57N5O7 — CID 122521772

IUPACmethyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate
SMILESCOC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1cccc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]2CCCCN2C)C2CC2)OC(C)=O)n1
InChIInChI=1S/C40H57N5O7/c1-25(2)34(45(6)39(49)36(29-19-20-29)43-38(48)33-18-11-12-21-44(33)5)24-35(52-27(4)46)31-16-13-17-32(42-31)37(47)41-30(22-26(3)40(50)51-7)23-28-14-9-8-10-15-28/h8-10,13-17,25-26,29-30,33-36H,11-12,18-24H2,1-7H3,(H,41,47)(H,43,48)/t26-,30+,33+,34+,35+,36-/m0/s1
InChIKeyHBASMHUJPQYJFY-HTJBAMOESA-N
MW719.92 g/mol
LogP4.48
Rot. Bonds17

About methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate

methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate (PubChem CID 122521772) has the molecular formula C40H57N5O7 and a molecular weight of 719.92 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate
PubChem CID122521772
Molecular FormulaC40H57N5O7
Molecular Weight719.92 g/mol
Exact Mass719.43
IUPAC Namemethyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate
SMILESCOC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1cccc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]2CCCCN2C)C2CC2)OC(C)=O)n1
InChIInChI=1S/C40H57N5O7/c1-25(2)34(45(6)39(49)36(29-19-20-29)43-38(48)33-18-11-12-21-44(33)5)24-35(52-27(4)46)31-16-13-17-32(42-31)37(47)41-30(22-26(3)40(50)51-7)23-28-14-9-8-10-15-28/h8-10,13-17,25-26,29-30,33-36H,11-12,18-24H2,1-7H3,(H,41,47)(H,43,48)/t26-,30+,33+,34+,35+,36-/m0/s1
InChIKeyHBASMHUJPQYJFY-HTJBAMOESA-N
XLogP4.48
TPSA147.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.92
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate?
The IUPAC name of methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate (CID 122521772) is methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate.
What is the SMILES notation for methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate?
The canonical SMILES for methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate is COC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1cccc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]2CCCCN2C)C2CC2)OC(C)=O)n1.
What is the InChIKey of methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate?
The InChIKey is HBASMHUJPQYJFY-HTJBAMOESA-N. The full InChI is InChI=1S/C40H57N5O7/c1-25(2)34(45(6)39(49)36(29-19-20-29)43-38(48)33-18-11-12-21-44(33)5)24-35(52-27(4)46)31-16-13-17-32(42-31)37(47)41-30(22-26(3)40(50)51-7)23-28-14-9-8-10-15-28/h8-10,13-17,25-26,29-30,33-36H,11-12,18-24H2,1-7H3,(H,41,47)(H,43,48)/t26-,30+,33+,34+,35+,36-/m0/s1.
What are the key properties of methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate?
methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate has a molecular weight of 719.92 g/mol, XLogP of 4.48, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate is sourced from PubChem (CID 122521772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).