(1R)-1-[[1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-heptylcyclopropane-1-carboxylic acid

C27H43N3O7 — CID 70316968

IUPAC(1R)-1-[[1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-heptylcyclopropane-1-carboxylic acid
SMILESCCCCCCCC1C[C@]1(NC(=O)C1CCCN1C(=O)CNC(=O)O[C@H](C(=O)C1CC1)C(C)C)C(=O)O
InChIInChI=1S/C27H43N3O7/c1-4-5-6-7-8-10-19-15-27(19,25(34)35)29-24(33)20-11-9-14-30(20)21(31)16-28-26(36)37-23(17(2)3)22(32)18-12-13-18/h17-20,23H,4-16H2,1-3H3,(H,28,36)(H,29,33)(H,34,35)/t19?,20?,23-,27+/m0/s1
InChIKeyOWOIRRLFZILYTD-YCAYAFPESA-N
MW521.66 g/mol
LogP3.03
Rot. Bonds15

About (1R)-1-[[1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-heptylcyclopropane-1-carboxylic acid

(1R)-1-[[1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-heptylcyclopropane-1-carboxylic acid (PubChem CID 70316968) has the molecular formula C27H43N3O7 and a molecular weight of 521.66 g/mol. Its IUPAC name is (1R)-1-[[1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-heptylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-1-[[1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-heptylcyclopropane-1-carboxylic acid
PubChem CID70316968
Molecular FormulaC27H43N3O7
Molecular Weight521.66 g/mol
Exact Mass521.31
IUPAC Name(1R)-1-[[1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-heptylcyclopropane-1-carboxylic acid
SMILESCCCCCCCC1C[C@]1(NC(=O)C1CCCN1C(=O)CNC(=O)O[C@H](C(=O)C1CC1)C(C)C)C(=O)O
InChIInChI=1S/C27H43N3O7/c1-4-5-6-7-8-10-19-15-27(19,25(34)35)29-24(33)20-11-9-14-30(20)21(31)16-28-26(36)37-23(17(2)3)22(32)18-12-13-18/h17-20,23H,4-16H2,1-3H3,(H,28,36)(H,29,33)(H,34,35)/t19?,20?,23-,27+/m0/s1
InChIKeyOWOIRRLFZILYTD-YCAYAFPESA-N
XLogP3.03
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R)-1-[[1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-heptylcyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[[1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-heptylcyclopropane-1-carboxylic acid?
The IUPAC name of (1R)-1-[[1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-heptylcyclopropane-1-carboxylic acid (CID 70316968) is (1R)-1-[[1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-heptylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R)-1-[[1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-heptylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1R)-1-[[1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-heptylcyclopropane-1-carboxylic acid is CCCCCCCC1C[C@]1(NC(=O)C1CCCN1C(=O)CNC(=O)O[C@H](C(=O)C1CC1)C(C)C)C(=O)O.
What is the InChIKey of (1R)-1-[[1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-heptylcyclopropane-1-carboxylic acid?
The InChIKey is OWOIRRLFZILYTD-YCAYAFPESA-N. The full InChI is InChI=1S/C27H43N3O7/c1-4-5-6-7-8-10-19-15-27(19,25(34)35)29-24(33)20-11-9-14-30(20)21(31)16-28-26(36)37-23(17(2)3)22(32)18-12-13-18/h17-20,23H,4-16H2,1-3H3,(H,28,36)(H,29,33)(H,34,35)/t19?,20?,23-,27+/m0/s1.
What are the key properties of (1R)-1-[[1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-heptylcyclopropane-1-carboxylic acid?
(1R)-1-[[1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-heptylcyclopropane-1-carboxylic acid has a molecular weight of 521.66 g/mol, XLogP of 3.03, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[[1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-heptylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 70316968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).