methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate

C41H61N5O7 — CID 122521693

IUPACmethyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)OC)n1)C(C)C
InChIInChI=1S/C41H61N5O7/c1-10-27(4)37(44-39(49)34-21-14-15-22-45(34)7)40(50)46(8)35(26(2)3)25-36(53-29(6)47)32-19-16-20-33(43-32)38(48)42-31(23-28(5)41(51)52-9)24-30-17-12-11-13-18-30/h11-13,16-20,26-28,31,34-37H,10,14-15,21-25H2,1-9H3,(H,42,48)(H,44,49)/t27-,28-,31+,34+,35+,36+,37-/m0/s1
InChIKeyYWIMQDWEVLCLKX-KKAKTOJHSA-N
MW735.97 g/mol
LogP5.11
Rot. Bonds18

About methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate

methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate (PubChem CID 122521693) has the molecular formula C41H61N5O7 and a molecular weight of 735.97 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate
PubChem CID122521693
Molecular FormulaC41H61N5O7
Molecular Weight735.97 g/mol
Exact Mass735.46
IUPAC Namemethyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)OC)n1)C(C)C
InChIInChI=1S/C41H61N5O7/c1-10-27(4)37(44-39(49)34-21-14-15-22-45(34)7)40(50)46(8)35(26(2)3)25-36(53-29(6)47)32-19-16-20-33(43-32)38(48)42-31(23-28(5)41(51)52-9)24-30-17-12-11-13-18-30/h11-13,16-20,26-28,31,34-37H,10,14-15,21-25H2,1-9H3,(H,42,48)(H,44,49)/t27-,28-,31+,34+,35+,36+,37-/m0/s1
InChIKeyYWIMQDWEVLCLKX-KKAKTOJHSA-N
XLogP5.11
TPSA147.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.97
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]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-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate?
The IUPAC name of methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate (CID 122521693) is methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate.
What is the SMILES notation for methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate?
The canonical SMILES for methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate is CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)OC)n1)C(C)C.
What is the InChIKey of methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate?
The InChIKey is YWIMQDWEVLCLKX-KKAKTOJHSA-N. The full InChI is InChI=1S/C41H61N5O7/c1-10-27(4)37(44-39(49)34-21-14-15-22-45(34)7)40(50)46(8)35(26(2)3)25-36(53-29(6)47)32-19-16-20-33(43-32)38(48)42-31(23-28(5)41(51)52-9)24-30-17-12-11-13-18-30/h11-13,16-20,26-28,31,34-37H,10,14-15,21-25H2,1-9H3,(H,42,48)(H,44,49)/t27-,28-,31+,34+,35+,36+,37-/m0/s1.
What are the key properties of methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate?
methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate has a molecular weight of 735.97 g/mol, XLogP of 5.11, 18 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-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate is sourced from PubChem (CID 122521693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).