[(2S)-2-amino-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate

C44H54N4O9 — CID 147700132

IUPAC[(2S)-2-amino-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate
SMILES[H]/N=C(\CC(=O)OCCCCCC)c1ccc(CC(=O)c2cc(C=C)c(CO)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@@H](N)C(C)CC)cc1
InChIInChI=1S/C44H54N4O9/c1-5-8-9-10-19-55-39(51)23-36(45)31-15-13-28(14-16-31)20-38(50)35-21-30(7-3)32(25-49)22-34(35)33-17-18-37(42(52)47-24-29-11-12-29)48-41(33)44(54)57-26-56-43(53)40(46)27(4)6-2/h7,13-18,21-22,27,29,40,45,49H,3,5-6,8-12,19-20,23-26,46H2,1-2,4H3,(H,47,52)/b45-36+/t27?,40-/m0/s1
InChIKeyGSRJLANQNWAGOA-IKBGCZNRSA-N
MW782.93 g/mol
LogP6.36
Rot. Bonds23

About [(2S)-2-amino-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate

[(2S)-2-amino-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate (PubChem CID 147700132) has the molecular formula C44H54N4O9 and a molecular weight of 782.93 g/mol. Its IUPAC name is [(2S)-2-amino-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-2-amino-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate
PubChem CID147700132
Molecular FormulaC44H54N4O9
Molecular Weight782.93 g/mol
Exact Mass782.39
IUPAC Name[(2S)-2-amino-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate
SMILES[H]/N=C(\CC(=O)OCCCCCC)c1ccc(CC(=O)c2cc(C=C)c(CO)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@@H](N)C(C)CC)cc1
InChIInChI=1S/C44H54N4O9/c1-5-8-9-10-19-55-39(51)23-36(45)31-15-13-28(14-16-31)20-38(50)35-21-30(7-3)32(25-49)22-34(35)33-17-18-37(42(52)47-24-29-11-12-29)48-41(33)44(54)57-26-56-43(53)40(46)27(4)6-2/h7,13-18,21-22,27,29,40,45,49H,3,5-6,8-12,19-20,23-26,46H2,1-2,4H3,(H,47,52)/b45-36+/t27?,40-/m0/s1
InChIKeyGSRJLANQNWAGOA-IKBGCZNRSA-N
XLogP6.36
TPSA208.06 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.93
LogP ≤ 56.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(2S)-2-amino-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate with MolForge

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Related Compounds

benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[6-(dipropylcarbamoyl)pyridine-2-carbonyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoate
CID 118728019
methyl 6-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridine-2-carboxylate
CID 155554626
(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-phenylpentanoic acid
CID 122521451
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
(2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 155807055
2-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142873892
3-[3-[4-[[2-[6-(Cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoyl]amino]phenyl]-3-iminopropanoyl]oxypropanoic acid;1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[[4-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-3-oxopropanimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate;2,2,2-trifluoroacetaldehyde
CID 157635904
6-[[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]methyl]pyridine-2-carboxylic acid
CID 155783393
[(3R)-3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone
CID 156815009
[3-[4-(2-Cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone
CID 166004442
benzyl 6-[[(1R)-1-naphthalen-2-ylethyl]carbamoyl]pyridine-2-carboxylate
CID 139044292
benzyl 6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]pyridine-2-carboxylate
CID 139044293

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate?
The IUPAC name of [(2S)-2-amino-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate (CID 147700132) is [(2S)-2-amino-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate.
What is the SMILES notation for [(2S)-2-amino-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate?
The canonical SMILES for [(2S)-2-amino-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate is [H]/N=C(\CC(=O)OCCCCCC)c1ccc(CC(=O)c2cc(C=C)c(CO)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@@H](N)C(C)CC)cc1.
What is the InChIKey of [(2S)-2-amino-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate?
The InChIKey is GSRJLANQNWAGOA-IKBGCZNRSA-N. The full InChI is InChI=1S/C44H54N4O9/c1-5-8-9-10-19-55-39(51)23-36(45)31-15-13-28(14-16-31)20-38(50)35-21-30(7-3)32(25-49)22-34(35)33-17-18-37(42(52)47-24-29-11-12-29)48-41(33)44(54)57-26-56-43(53)40(46)27(4)6-2/h7,13-18,21-22,27,29,40,45,49H,3,5-6,8-12,19-20,23-26,46H2,1-2,4H3,(H,47,52)/b45-36+/t27?,40-/m0/s1.
What are the key properties of [(2S)-2-amino-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate?
[(2S)-2-amino-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate has a molecular weight of 782.93 g/mol, XLogP of 6.36, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 147700132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).