(2S)-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-phenylmethoxy-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide

C49H57N3O6 — CID 11007256

IUPAC(2S)-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-phenylmethoxy-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide
SMILESCC(C)CC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H](C(=O)N[C@H](COCc1ccccc1)Cc1ccc(OCc2ccccc2)cc1)C(C)C
InChIInChI=1S/C49H57N3O6/c1-35(2)28-46(53)51-45(30-38-22-26-44(27-23-38)58-33-41-18-12-7-13-19-41)48(54)52-47(36(3)4)49(55)50-42(34-56-31-39-14-8-5-9-15-39)29-37-20-24-43(25-21-37)57-32-40-16-10-6-11-17-40/h5-27,35-36,42,45,47H,28-34H2,1-4H3,(H,50,55)(H,51,53)(H,52,54)/t42-,45-,47-/m0/s1
InChIKeyBQKZOYXQCQJINE-SUDWSMIUSA-N
MW784.01 g/mol
LogP8.00
Rot. Bonds22

About (2S)-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-phenylmethoxy-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide

(2S)-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-phenylmethoxy-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide (PubChem CID 11007256) has the molecular formula C49H57N3O6 and a molecular weight of 784.01 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-phenylmethoxy-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-phenylmethoxy-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide
PubChem CID11007256
Molecular FormulaC49H57N3O6
Molecular Weight784.01 g/mol
Exact Mass783.42
IUPAC Name(2S)-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-phenylmethoxy-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide
SMILESCC(C)CC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H](C(=O)N[C@H](COCc1ccccc1)Cc1ccc(OCc2ccccc2)cc1)C(C)C
InChIInChI=1S/C49H57N3O6/c1-35(2)28-46(53)51-45(30-38-22-26-44(27-23-38)58-33-41-18-12-7-13-19-41)48(54)52-47(36(3)4)49(55)50-42(34-56-31-39-14-8-5-9-15-39)29-37-20-24-43(25-21-37)57-32-40-16-10-6-11-17-40/h5-27,35-36,42,45,47H,28-34H2,1-4H3,(H,50,55)(H,51,53)(H,52,54)/t42-,45-,47-/m0/s1
InChIKeyBQKZOYXQCQJINE-SUDWSMIUSA-N
XLogP8.00
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.01
LogP ≤ 58.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-phenylmethoxy-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide with MolForge

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Related Compounds

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Tiropramide
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CID 11592579
(R)-N4-hydroxy-N1-((S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl)-2-(5-phenoxypentyl)succinamide
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(6S,9R,12R)-6-cyclopropyl-21-fluoro-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 11526745
(2S)-2-amino-3-(2,6-dimethyl-4-phenylmethoxyphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
CID 11755206
(3R,6S,9R,12R)-6-cyclohexyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 24970113
2-amino-3-[4-[(4-tert-butylphenyl)methoxy]-2,6-dimethylphenyl]-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
CID 44383345
(6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 56926682
(6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-4,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 56926893

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-phenylmethoxy-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide?
The IUPAC name of (2S)-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-phenylmethoxy-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide (CID 11007256) is (2S)-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-phenylmethoxy-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide.
What is the SMILES notation for (2S)-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-phenylmethoxy-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide?
The canonical SMILES for (2S)-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-phenylmethoxy-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide is CC(C)CC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H](C(=O)N[C@H](COCc1ccccc1)Cc1ccc(OCc2ccccc2)cc1)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-phenylmethoxy-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide?
The InChIKey is BQKZOYXQCQJINE-SUDWSMIUSA-N. The full InChI is InChI=1S/C49H57N3O6/c1-35(2)28-46(53)51-45(30-38-22-26-44(27-23-38)58-33-41-18-12-7-13-19-41)48(54)52-47(36(3)4)49(55)50-42(34-56-31-39-14-8-5-9-15-39)29-37-20-24-43(25-21-37)57-32-40-16-10-6-11-17-40/h5-27,35-36,42,45,47H,28-34H2,1-4H3,(H,50,55)(H,51,53)(H,52,54)/t42-,45-,47-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-phenylmethoxy-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide?
(2S)-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-phenylmethoxy-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide has a molecular weight of 784.01 g/mol, XLogP of 8.00, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-phenylmethoxy-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide is sourced from PubChem (CID 11007256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).