tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoate

C33H53N5O10 — CID 14630980

IUPACtert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](COC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C33H53N5O10/c1-20(29(43)48-33(8,9)10)35-26(40)22(16-25(34)39)36-27(41)23(18-46-31(2,3)4)37-28(42)24(19-47-32(5,6)7)38-30(44)45-17-21-14-12-11-13-15-21/h11-15,20,22-24H,16-19H2,1-10H3,(H2,34,39)(H,35,40)(H,36,41)(H,37,42)(H,38,44)/t20-,22-,23-,24-/m0/s1
InChIKeyZFCMUCUETMKMBK-BIHRQFPBSA-N
MW679.81 g/mol
LogP1.60
Rot. Bonds16

About tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoate

tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoate (PubChem CID 14630980) has the molecular formula C33H53N5O10 and a molecular weight of 679.81 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoate
PubChem CID14630980
Molecular FormulaC33H53N5O10
Molecular Weight679.81 g/mol
Exact Mass679.38
IUPAC Nametert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](COC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C33H53N5O10/c1-20(29(43)48-33(8,9)10)35-26(40)22(16-25(34)39)36-27(41)23(18-46-31(2,3)4)37-28(42)24(19-47-32(5,6)7)38-30(44)45-17-21-14-12-11-13-15-21/h11-15,20,22-24H,16-19H2,1-10H3,(H2,34,39)(H,35,40)(H,36,41)(H,37,42)(H,38,44)/t20-,22-,23-,24-/m0/s1
InChIKeyZFCMUCUETMKMBK-BIHRQFPBSA-N
XLogP1.60
TPSA213.48 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.81
LogP ≤ 51.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoate with MolForge

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Related Compounds

tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 175702831
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
tert-butyl (4S)-4-[[(2S)-2-[[2-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoate
CID 131710172
benzyl N-[4-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1,4-dioxobutan-2-yl]carbamate
CID 71436679
benzyl N-[1-(benzylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
CID 77420822
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 7410872
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
CID 175771321
tert-butyl (4S)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 14824325
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoate (CID 14630980) is tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoate is C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](COC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoate?
The InChIKey is ZFCMUCUETMKMBK-BIHRQFPBSA-N. The full InChI is InChI=1S/C33H53N5O10/c1-20(29(43)48-33(8,9)10)35-26(40)22(16-25(34)39)36-27(41)23(18-46-31(2,3)4)37-28(42)24(19-47-32(5,6)7)38-30(44)45-17-21-14-12-11-13-15-21/h11-15,20,22-24H,16-19H2,1-10H3,(H2,34,39)(H,35,40)(H,36,41)(H,37,42)(H,38,44)/t20-,22-,23-,24-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoate?
tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoate has a molecular weight of 679.81 g/mol, XLogP of 1.60, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoate is sourced from PubChem (CID 14630980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).