methyl (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate

C34H49N5O6 — CID 25264343

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C34H49N5O6/c1-8-22(4)28(31(41)37-27(20-25-17-13-10-14-18-25)30(40)36-23(5)34(44)45-7)38-32(42)29(21(2)3)39(6)33(43)26(35)19-24-15-11-9-12-16-24/h9-18,21-23,26-29H,8,19-20,35H2,1-7H3,(H,36,40)(H,37,41)(H,38,42)/t22-,23-,26+,27-,28-,29-/m0/s1
InChIKeyZISIUPLCGDATFA-ARAMCNRESA-N
MW623.80 g/mol
LogP1.98
Rot. Bonds16

About methyl (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate

methyl (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate (PubChem CID 25264343) has the molecular formula C34H49N5O6 and a molecular weight of 623.80 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate
PubChem CID25264343
Molecular FormulaC34H49N5O6
Molecular Weight623.80 g/mol
Exact Mass623.37
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C34H49N5O6/c1-8-22(4)28(31(41)37-27(20-25-17-13-10-14-18-25)30(40)36-23(5)34(44)45-7)38-32(42)29(21(2)3)39(6)33(43)26(35)19-24-15-11-9-12-16-24/h9-18,21-23,26-29H,8,19-20,35H2,1-7H3,(H,36,40)(H,37,41)(H,38,42)/t22-,23-,26+,27-,28-,29-/m0/s1
InChIKeyZISIUPLCGDATFA-ARAMCNRESA-N
XLogP1.98
TPSA159.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.80
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoate
CID 175796372
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
CID 91143791
2-acetamido-N-[1-[[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide
CID 156533775
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoate
CID 175796377
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18306127
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 22655943
(2S)-2-amino-N-[(2S)-1-[[(3S,4S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-4-ylpropanamide
CID 169180597
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoic acid
CID 10145852
benzyl 3-amino-4-[[1-[[1-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate;hydrochloride
CID 126476108
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 25268061
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18232398
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18259857

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate (CID 25264343) is methyl (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate is CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate?
The InChIKey is ZISIUPLCGDATFA-ARAMCNRESA-N. The full InChI is InChI=1S/C34H49N5O6/c1-8-22(4)28(31(41)37-27(20-25-17-13-10-14-18-25)30(40)36-23(5)34(44)45-7)38-32(42)29(21(2)3)39(6)33(43)26(35)19-24-15-11-9-12-16-24/h9-18,21-23,26-29H,8,19-20,35H2,1-7H3,(H,36,40)(H,37,41)(H,38,42)/t22-,23-,26+,27-,28-,29-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate has a molecular weight of 623.80 g/mol, XLogP of 1.98, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate is sourced from PubChem (CID 25264343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).