(2S)-2-[(2R)-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoic acid

C27H41N5O8 — CID 138524310

IUPAC(2S)-2-[(2R)-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoic acid
SMILESCC(C)(C)OC(=O)NCCNC1=NCC(c2ccc3c(c2)CC[C@H]([C@](C)(ONC(=O)OC(C)(C)C)C(=O)O)O3)N1
InChIInChI=1S/C27H41N5O8/c1-25(2,3)38-23(35)29-13-12-28-22-30-15-18(31-22)16-8-10-19-17(14-16)9-11-20(37-19)27(7,21(33)34)40-32-24(36)39-26(4,5)6/h8,10,14,18,20H,9,11-13,15H2,1-7H3,(H,29,35)(H,32,36)(H,33,34)(H2,28,30,31)/t18?,20-,27+/m1/s1
InChIKeyYKAJRQDZZNGMAQ-GSCPAWFPSA-N
MW563.65 g/mol
LogP2.79
Rot. Bonds8

About (2S)-2-[(2R)-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoic acid

(2S)-2-[(2R)-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoic acid (PubChem CID 138524310) has the molecular formula C27H41N5O8 and a molecular weight of 563.65 g/mol. Its IUPAC name is (2S)-2-[(2R)-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2R)-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoic acid
PubChem CID138524310
Molecular FormulaC27H41N5O8
Molecular Weight563.65 g/mol
Exact Mass563.30
IUPAC Name(2S)-2-[(2R)-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoic acid
SMILESCC(C)(C)OC(=O)NCCNC1=NCC(c2ccc3c(c2)CC[C@H]([C@](C)(ONC(=O)OC(C)(C)C)C(=O)O)O3)N1
InChIInChI=1S/C27H41N5O8/c1-25(2,3)38-23(35)29-13-12-28-22-30-15-18(31-22)16-8-10-19-17(14-16)9-11-20(37-19)27(7,21(33)34)40-32-24(36)39-26(4,5)6/h8,10,14,18,20H,9,11-13,15H2,1-7H3,(H,29,35)(H,32,36)(H,33,34)(H2,28,30,31)/t18?,20-,27+/m1/s1
InChIKeyYKAJRQDZZNGMAQ-GSCPAWFPSA-N
XLogP2.79
TPSA168.84 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.65
LogP ≤ 52.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2R)-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoic acid?
The IUPAC name of (2S)-2-[(2R)-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoic acid (CID 138524310) is (2S)-2-[(2R)-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoic acid.
What is the SMILES notation for (2S)-2-[(2R)-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoic acid?
The canonical SMILES for (2S)-2-[(2R)-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoic acid is CC(C)(C)OC(=O)NCCNC1=NCC(c2ccc3c(c2)CC[C@H]([C@](C)(ONC(=O)OC(C)(C)C)C(=O)O)O3)N1.
What is the InChIKey of (2S)-2-[(2R)-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoic acid?
The InChIKey is YKAJRQDZZNGMAQ-GSCPAWFPSA-N. The full InChI is InChI=1S/C27H41N5O8/c1-25(2,3)38-23(35)29-13-12-28-22-30-15-18(31-22)16-8-10-19-17(14-16)9-11-20(37-19)27(7,21(33)34)40-32-24(36)39-26(4,5)6/h8,10,14,18,20H,9,11-13,15H2,1-7H3,(H,29,35)(H,32,36)(H,33,34)(H2,28,30,31)/t18?,20-,27+/m1/s1.
What are the key properties of (2S)-2-[(2R)-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoic acid?
(2S)-2-[(2R)-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoic acid has a molecular weight of 563.65 g/mol, XLogP of 2.79, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoic acid is sourced from PubChem (CID 138524310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).