[(2R)-1-[[(2S)-1-[cyclohexylmethyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]amino]-2-(methoxycarbonylamino)-3-methyl-1-oxobutan-2-yl] propanoate

C34H55N5O8 — CID 91234810

IUPAC[(2R)-1-[[(2S)-1-[cyclohexylmethyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]amino]-2-(methoxycarbonylamino)-3-methyl-1-oxobutan-2-yl] propanoate
SMILESCCC(=O)O[C@@](NC(=O)OC)(C(=O)N[C@@H](CCc1ccccc1)CN(CC1CCCCC1)NC(=O)[C@@H](NC(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C34H55N5O8/c1-8-28(40)47-34(24(4)5,37-33(44)46-7)31(42)35-27(20-19-25-15-11-9-12-16-25)22-39(21-26-17-13-10-14-18-26)38-30(41)29(23(2)3)36-32(43)45-6/h9,11-12,15-16,23-24,26-27,29H,8,10,13-14,17-22H2,1-7H3,(H,35,42)(H,36,43)(H,37,44)(H,38,41)/t27-,29-,34+/m0/s1
InChIKeyFIBPWZSQTJDXBH-HGFGYHAJSA-N
MW661.84 g/mol
LogP4.06
Rot. Bonds17

About [(2R)-1-[[(2S)-1-[cyclohexylmethyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]amino]-2-(methoxycarbonylamino)-3-methyl-1-oxobutan-2-yl] propanoate

[(2R)-1-[[(2S)-1-[cyclohexylmethyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]amino]-2-(methoxycarbonylamino)-3-methyl-1-oxobutan-2-yl] propanoate (PubChem CID 91234810) has the molecular formula C34H55N5O8 and a molecular weight of 661.84 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-1-[cyclohexylmethyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]amino]-2-(methoxycarbonylamino)-3-methyl-1-oxobutan-2-yl] propanoate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-1-[cyclohexylmethyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]amino]-2-(methoxycarbonylamino)-3-methyl-1-oxobutan-2-yl] propanoate
PubChem CID91234810
Molecular FormulaC34H55N5O8
Molecular Weight661.84 g/mol
Exact Mass661.41
IUPAC Name[(2R)-1-[[(2S)-1-[cyclohexylmethyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]amino]-2-(methoxycarbonylamino)-3-methyl-1-oxobutan-2-yl] propanoate
SMILESCCC(=O)O[C@@](NC(=O)OC)(C(=O)N[C@@H](CCc1ccccc1)CN(CC1CCCCC1)NC(=O)[C@@H](NC(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C34H55N5O8/c1-8-28(40)47-34(24(4)5,37-33(44)46-7)31(42)35-27(20-19-25-15-11-9-12-16-25)22-39(21-26-17-13-10-14-18-26)38-30(41)29(23(2)3)36-32(43)45-6/h9,11-12,15-16,23-24,26-27,29H,8,10,13-14,17-22H2,1-7H3,(H,35,42)(H,36,43)(H,37,44)(H,38,41)/t27-,29-,34+/m0/s1
InChIKeyFIBPWZSQTJDXBH-HGFGYHAJSA-N
XLogP4.06
TPSA164.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.84
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-1-[cyclohexylmethyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]amino]-2-(methoxycarbonylamino)-3-methyl-1-oxobutan-2-yl] propanoate?
The IUPAC name of [(2R)-1-[[(2S)-1-[cyclohexylmethyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]amino]-2-(methoxycarbonylamino)-3-methyl-1-oxobutan-2-yl] propanoate (CID 91234810) is [(2R)-1-[[(2S)-1-[cyclohexylmethyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]amino]-2-(methoxycarbonylamino)-3-methyl-1-oxobutan-2-yl] propanoate.
What is the SMILES notation for [(2R)-1-[[(2S)-1-[cyclohexylmethyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]amino]-2-(methoxycarbonylamino)-3-methyl-1-oxobutan-2-yl] propanoate?
The canonical SMILES for [(2R)-1-[[(2S)-1-[cyclohexylmethyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]amino]-2-(methoxycarbonylamino)-3-methyl-1-oxobutan-2-yl] propanoate is CCC(=O)O[C@@](NC(=O)OC)(C(=O)N[C@@H](CCc1ccccc1)CN(CC1CCCCC1)NC(=O)[C@@H](NC(=O)OC)C(C)C)C(C)C.
What is the InChIKey of [(2R)-1-[[(2S)-1-[cyclohexylmethyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]amino]-2-(methoxycarbonylamino)-3-methyl-1-oxobutan-2-yl] propanoate?
The InChIKey is FIBPWZSQTJDXBH-HGFGYHAJSA-N. The full InChI is InChI=1S/C34H55N5O8/c1-8-28(40)47-34(24(4)5,37-33(44)46-7)31(42)35-27(20-19-25-15-11-9-12-16-25)22-39(21-26-17-13-10-14-18-26)38-30(41)29(23(2)3)36-32(43)45-6/h9,11-12,15-16,23-24,26-27,29H,8,10,13-14,17-22H2,1-7H3,(H,35,42)(H,36,43)(H,37,44)(H,38,41)/t27-,29-,34+/m0/s1.
What are the key properties of [(2R)-1-[[(2S)-1-[cyclohexylmethyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]amino]-2-(methoxycarbonylamino)-3-methyl-1-oxobutan-2-yl] propanoate?
[(2R)-1-[[(2S)-1-[cyclohexylmethyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]amino]-2-(methoxycarbonylamino)-3-methyl-1-oxobutan-2-yl] propanoate has a molecular weight of 661.84 g/mol, XLogP of 4.06, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2S)-1-[cyclohexylmethyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]amino]-2-(methoxycarbonylamino)-3-methyl-1-oxobutan-2-yl] propanoate is sourced from PubChem (CID 91234810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).