(4S)-4-[[(2S)-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C40H65N7O11 — CID 59404337

IUPAC(4S)-4-[[(2S)-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)Cn1ccnc1CN(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)Cc1nccn1CC(=O)OC(C)(C)C
InChIInChI=1S/C40H65N7O11/c1-37(2,3)55-32(50)25-46-21-18-41-29(46)23-45(24-30-42-19-22-47(30)26-33(51)56-38(4,5)6)20-14-13-15-27(34(52)57-39(7,8)9)43-36(54)44-28(16-17-31(48)49)35(53)58-40(10,11)12/h18-19,21-22,27-28H,13-17,20,23-26H2,1-12H3,(H,48,49)(H2,43,44,54)/t27-,28-/m0/s1
InChIKeyBPYUHKIJYXVDHA-NSOVKSMOSA-N
MW820.00 g/mol
LogP4.52
Rot. Bonds20

About (4S)-4-[[(2S)-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

(4S)-4-[[(2S)-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 59404337) has the molecular formula C40H65N7O11 and a molecular weight of 820.00 g/mol. Its IUPAC name is (4S)-4-[[(2S)-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID59404337
Molecular FormulaC40H65N7O11
Molecular Weight820.00 g/mol
Exact Mass819.47
IUPAC Name(4S)-4-[[(2S)-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)Cn1ccnc1CN(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)Cc1nccn1CC(=O)OC(C)(C)C
InChIInChI=1S/C40H65N7O11/c1-37(2,3)55-32(50)25-46-21-18-41-29(46)23-45(24-30-42-19-22-47(30)26-33(51)56-38(4,5)6)20-14-13-15-27(34(52)57-39(7,8)9)43-36(54)44-28(16-17-31(48)49)35(53)58-40(10,11)12/h18-19,21-22,27-28H,13-17,20,23-26H2,1-12H3,(H,48,49)(H2,43,44,54)/t27-,28-/m0/s1
InChIKeyBPYUHKIJYXVDHA-NSOVKSMOSA-N
XLogP4.52
TPSA222.51 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.00
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 59404337) is (4S)-4-[[(2S)-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is CC(C)(C)OC(=O)Cn1ccnc1CN(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)Cc1nccn1CC(=O)OC(C)(C)C.
What is the InChIKey of (4S)-4-[[(2S)-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is BPYUHKIJYXVDHA-NSOVKSMOSA-N. The full InChI is InChI=1S/C40H65N7O11/c1-37(2,3)55-32(50)25-46-21-18-41-29(46)23-45(24-30-42-19-22-47(30)26-33(51)56-38(4,5)6)20-14-13-15-27(34(52)57-39(7,8)9)43-36(54)44-28(16-17-31(48)49)35(53)58-40(10,11)12/h18-19,21-22,27-28H,13-17,20,23-26H2,1-12H3,(H,48,49)(H2,43,44,54)/t27-,28-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
(4S)-4-[[(2S)-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 820.00 g/mol, XLogP of 4.52, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 59404337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).