tert-butyl 2-[[2-[[4-cyclopropyl-3-[[(2S)-3-cyclopropyl-2-[[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-methylamino]propanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate

C39H59N5O9 — CID 10283840

IUPACtert-butyl 2-[[2-[[4-cyclopropyl-3-[[(2S)-3-cyclopropyl-2-[[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-methylamino]propanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate
SMILESCC(C)COC(=O)N[C@H](C(=O)N(C)[C@@H](CC1CC1)C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)NC(C(=O)OC(C)(C)C)c1ccccc1)C(C)(C)C
InChIInChI=1S/C39H59N5O9/c1-23(2)22-52-37(51)43-32(38(3,4)5)35(49)44(9)28(20-25-17-18-25)33(47)41-27(19-24-15-16-24)31(46)34(48)40-21-29(45)42-30(26-13-11-10-12-14-26)36(50)53-39(6,7)8/h10-14,23-25,27-28,30,32H,15-22H2,1-9H3,(H,40,48)(H,41,47)(H,42,45)(H,43,51)/t27?,28-,30?,32+/m0/s1
InChIKeyQNBMCOUABDVZJL-HGUCJESGSA-N
MW741.93 g/mol
LogP3.58
Rot. Bonds18

About tert-butyl 2-[[2-[[4-cyclopropyl-3-[[(2S)-3-cyclopropyl-2-[[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-methylamino]propanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate

tert-butyl 2-[[2-[[4-cyclopropyl-3-[[(2S)-3-cyclopropyl-2-[[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-methylamino]propanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate (PubChem CID 10283840) has the molecular formula C39H59N5O9 and a molecular weight of 741.93 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[4-cyclopropyl-3-[[(2S)-3-cyclopropyl-2-[[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-methylamino]propanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[[4-cyclopropyl-3-[[(2S)-3-cyclopropyl-2-[[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-methylamino]propanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate
PubChem CID10283840
Molecular FormulaC39H59N5O9
Molecular Weight741.93 g/mol
Exact Mass741.43
IUPAC Nametert-butyl 2-[[2-[[4-cyclopropyl-3-[[(2S)-3-cyclopropyl-2-[[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-methylamino]propanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate
SMILESCC(C)COC(=O)N[C@H](C(=O)N(C)[C@@H](CC1CC1)C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)NC(C(=O)OC(C)(C)C)c1ccccc1)C(C)(C)C
InChIInChI=1S/C39H59N5O9/c1-23(2)22-52-37(51)43-32(38(3,4)5)35(49)44(9)28(20-25-17-18-25)33(47)41-27(19-24-15-16-24)31(46)34(48)40-21-29(45)42-30(26-13-11-10-12-14-26)36(50)53-39(6,7)8/h10-14,23-25,27-28,30,32H,15-22H2,1-9H3,(H,40,48)(H,41,47)(H,42,45)(H,43,51)/t27?,28-,30?,32+/m0/s1
InChIKeyQNBMCOUABDVZJL-HGUCJESGSA-N
XLogP3.58
TPSA189.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500741.93
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[2-[[4-cyclopropyl-3-[[(2S)-3-cyclopropyl-2-[[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-methylamino]propanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[[4-cyclopropyl-3-[[(2S)-3-cyclopropyl-2-[[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-methylamino]propanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate?
The IUPAC name of tert-butyl 2-[[2-[[4-cyclopropyl-3-[[(2S)-3-cyclopropyl-2-[[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-methylamino]propanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate (CID 10283840) is tert-butyl 2-[[2-[[4-cyclopropyl-3-[[(2S)-3-cyclopropyl-2-[[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-methylamino]propanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate.
What is the SMILES notation for tert-butyl 2-[[2-[[4-cyclopropyl-3-[[(2S)-3-cyclopropyl-2-[[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-methylamino]propanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate?
The canonical SMILES for tert-butyl 2-[[2-[[4-cyclopropyl-3-[[(2S)-3-cyclopropyl-2-[[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-methylamino]propanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate is CC(C)COC(=O)N[C@H](C(=O)N(C)[C@@H](CC1CC1)C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)NC(C(=O)OC(C)(C)C)c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[[2-[[4-cyclopropyl-3-[[(2S)-3-cyclopropyl-2-[[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-methylamino]propanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate?
The InChIKey is QNBMCOUABDVZJL-HGUCJESGSA-N. The full InChI is InChI=1S/C39H59N5O9/c1-23(2)22-52-37(51)43-32(38(3,4)5)35(49)44(9)28(20-25-17-18-25)33(47)41-27(19-24-15-16-24)31(46)34(48)40-21-29(45)42-30(26-13-11-10-12-14-26)36(50)53-39(6,7)8/h10-14,23-25,27-28,30,32H,15-22H2,1-9H3,(H,40,48)(H,41,47)(H,42,45)(H,43,51)/t27?,28-,30?,32+/m0/s1.
What are the key properties of tert-butyl 2-[[2-[[4-cyclopropyl-3-[[(2S)-3-cyclopropyl-2-[[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-methylamino]propanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate?
tert-butyl 2-[[2-[[4-cyclopropyl-3-[[(2S)-3-cyclopropyl-2-[[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-methylamino]propanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate has a molecular weight of 741.93 g/mol, XLogP of 3.58, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[[4-cyclopropyl-3-[[(2S)-3-cyclopropyl-2-[[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-methylamino]propanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate is sourced from PubChem (CID 10283840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).