1-[3-[4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]propyl]pyrrolidine-2-carboxylic acid

C46H58N4O9 — CID 58005813

IUPAC1-[3-[4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]propyl]pyrrolidine-2-carboxylic acid
SMILESCOCCCN1C(=O)COc2ccc(N(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3cccc(-c4ccc(OCCCN5CCCC5C(=O)O)cc4)c3)C3CC3)cc21
InChIInChI=1S/C46H58N4O9/c1-46(2,3)59-45(55)48-24-20-37(33-10-5-9-32(27-33)31-12-17-36(18-13-31)57-26-7-22-47-21-6-11-39(47)44(53)54)38(29-48)43(52)50(34-14-15-34)35-16-19-41-40(28-35)49(23-8-25-56-4)42(51)30-58-41/h5,9-10,12-13,16-19,27-28,34,37-39H,6-8,11,14-15,20-26,29-30H2,1-4H3,(H,53,54)/t37-,38+,39?/m1/s1
InChIKeyJJIMSYLQESUWEK-KNTFULAYSA-N
MW810.99 g/mol
LogP6.97
Rot. Bonds15

About 1-[3-[4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]propyl]pyrrolidine-2-carboxylic acid

1-[3-[4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]propyl]pyrrolidine-2-carboxylic acid (PubChem CID 58005813) has the molecular formula C46H58N4O9 and a molecular weight of 810.99 g/mol. Its IUPAC name is 1-[3-[4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]propyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]propyl]pyrrolidine-2-carboxylic acid
PubChem CID58005813
Molecular FormulaC46H58N4O9
Molecular Weight810.99 g/mol
Exact Mass810.42
IUPAC Name1-[3-[4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]propyl]pyrrolidine-2-carboxylic acid
SMILESCOCCCN1C(=O)COc2ccc(N(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3cccc(-c4ccc(OCCCN5CCCC5C(=O)O)cc4)c3)C3CC3)cc21
InChIInChI=1S/C46H58N4O9/c1-46(2,3)59-45(55)48-24-20-37(33-10-5-9-32(27-33)31-12-17-36(18-13-31)57-26-7-22-47-21-6-11-39(47)44(53)54)38(29-48)43(52)50(34-14-15-34)35-16-19-41-40(28-35)49(23-8-25-56-4)42(51)30-58-41/h5,9-10,12-13,16-19,27-28,34,37-39H,6-8,11,14-15,20-26,29-30H2,1-4H3,(H,53,54)/t37-,38+,39?/m1/s1
InChIKeyJJIMSYLQESUWEK-KNTFULAYSA-N
XLogP6.97
TPSA138.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.99
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[3-[4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]propyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]propyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-[4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]propyl]pyrrolidine-2-carboxylic acid (CID 58005813) is 1-[3-[4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]propyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-[4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]propyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-[4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]propyl]pyrrolidine-2-carboxylic acid is COCCCN1C(=O)COc2ccc(N(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3cccc(-c4ccc(OCCCN5CCCC5C(=O)O)cc4)c3)C3CC3)cc21.
What is the InChIKey of 1-[3-[4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]propyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JJIMSYLQESUWEK-KNTFULAYSA-N. The full InChI is InChI=1S/C46H58N4O9/c1-46(2,3)59-45(55)48-24-20-37(33-10-5-9-32(27-33)31-12-17-36(18-13-31)57-26-7-22-47-21-6-11-39(47)44(53)54)38(29-48)43(52)50(34-14-15-34)35-16-19-41-40(28-35)49(23-8-25-56-4)42(51)30-58-41/h5,9-10,12-13,16-19,27-28,34,37-39H,6-8,11,14-15,20-26,29-30H2,1-4H3,(H,53,54)/t37-,38+,39?/m1/s1.
What are the key properties of 1-[3-[4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]propyl]pyrrolidine-2-carboxylic acid?
1-[3-[4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]propyl]pyrrolidine-2-carboxylic acid has a molecular weight of 810.99 g/mol, XLogP of 6.97, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]propyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58005813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).