(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid

C33H46N4O8 — CID 10461620

IUPAC(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C33H46N4O8/c1-22(2)19-27(36-30(39)28(23(3)4)37-33(43)45-21-25-15-9-6-10-16-25)29(38)35-26(31(40)41)17-11-12-18-34-32(42)44-20-24-13-7-5-8-14-24/h5-10,13-16,22-23,26-28H,11-12,17-21H2,1-4H3,(H,34,42)(H,35,38)(H,36,39)(H,37,43)(H,40,41)/t26-,27-,28+/m0/s1
InChIKeyGUYPNCICNNNKGP-HZFUHODCSA-N
MW626.75 g/mol
LogP4.13
Rot. Bonds18

About (2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid

(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 10461620) has the molecular formula C33H46N4O8 and a molecular weight of 626.75 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID10461620
Molecular FormulaC33H46N4O8
Molecular Weight626.75 g/mol
Exact Mass626.33
IUPAC Name(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C33H46N4O8/c1-22(2)19-27(36-30(39)28(23(3)4)37-33(43)45-21-25-15-9-6-10-16-25)29(38)35-26(31(40)41)17-11-12-18-34-32(42)44-20-24-13-7-5-8-14-24/h5-10,13-16,22-23,26-28H,11-12,17-21H2,1-4H3,(H,34,42)(H,35,38)(H,36,39)(H,37,43)(H,40,41)/t26-,27-,28+/m0/s1
InChIKeyGUYPNCICNNNKGP-HZFUHODCSA-N
XLogP4.13
TPSA172.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.75
LogP ≤ 54.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid with MolForge

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Related Compounds

methyl-[2-[methyl-[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]ethyl]azanium chloride
CID 10580804
(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]hexanoic acid
CID 10737503
(2S)-6-amino-2-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid
CID 59187358
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 24777678
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
CID 71491088
(2S)-6-amino-2-[[(2R)-1-[[(2S)-1-(3,3-dimethylbutan-2-ylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid
CID 59187266
(2S)-6-amino-2-[[(2R)-1-[[1-(3,3-dimethylbutan-2-ylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid
CID 68553356
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073
benzyl N-[(2S)-3-methyl-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 102274146
(2S)-2-[[1-[[(2R)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 68552045

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid (CID 10461620) is (2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid is CC(C)C[C@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is GUYPNCICNNNKGP-HZFUHODCSA-N. The full InChI is InChI=1S/C33H46N4O8/c1-22(2)19-27(36-30(39)28(23(3)4)37-33(43)45-21-25-15-9-6-10-16-25)29(38)35-26(31(40)41)17-11-12-18-34-32(42)44-20-24-13-7-5-8-14-24/h5-10,13-16,22-23,26-28H,11-12,17-21H2,1-4H3,(H,34,42)(H,35,38)(H,36,39)(H,37,43)(H,40,41)/t26-,27-,28+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 626.75 g/mol, XLogP of 4.13, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 10461620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).